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Basic information
- CAS
4354-76-1- Standard SMILES
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC- InChIKey
YJGVMLPVUAXIQN-UHFFFAOYSA-N- Molecular formula
- C22H22O8
- Average molar mass
- 414.4 g/mol
- Monoisotopic mass
- 414.13146766
Names & identifiers
- Preferred name
- (5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
- IUPAC
- 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
- English name
- PODOPHYLLOTOXIN
- Molecular formula
- C22H22O8
- Molecular weight
- 414.41
Names & synonyms
(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-oneRefChem:404425(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one637-166-44354-76-15-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one9-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-oneCID 486516-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-oneFuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-MLS002702981AXL1717;Picropodophyllin;PPP
Show more names
PODOPHYLLIC ACID LACTONEPODOPHYLLOTOXIN(P)Podophyllotoxin CRS(-)-PODOPHYLLOTOXINPODOPHYLLUM USP/EP/BP(5R,5AR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 629
Physicochemical properties
- Melting point
- 183 · 183-184 °C(lit.)
- Boiling point
- 597.9 · 597.9±50.0 °C(Predicted)
- Density
- 1.37 · 1.370
- storage temp.
- 2 · 2-8°C
- pka
- 13.26 · 13.26±0.40(Predicted)
- CAS DataBase Reference
- 4354 · 4354-76-1(CAS DataBase Reference)
- Hazard Codes
- T
- Risk Statements
- 21 · 21-25-36/37/38
- Safety Statements
- 36 · 36/37/39-45
- RIDADR
- 3462 · UN 3462 6.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 2500000 · LV2500000
- F
- 1 · 1-8-10
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- F
- 1-8-10
- wgk
- 3
- rtecs
- LV2500000
- ridadr
- UN 3462 6.1/PG 2
- risk_code
- 21-25-36/37/38
- hazard_code
- T
- safety_code
- 36/37/39-45
Chemistry & industry
Pharmacology
Metabolism/Metabolites5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is a known human metabolite of deoxypodophyllotoxin.
Applications
UsesA potent inhibitor of microtubule assembly
Suppliers30 total
北京华美互利生物化工010-56205725 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Shaanxi Huike Botanical Development Co., Ltd+86-29-62663046 · [email protected]
湖北辰心化工有限公司18696113233 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
杭州东帆化学有限公司86-0571-85151182
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
Related reactions
1 records
Compound notes
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