Podophyllotoxin-benziliden-glucosid
Basic information
- CAS
3268-19-7- Standard SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC3OC5COC(c6ccccc6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC- InChIKey
SBPPWJIDARICBS-QKFAOQDPSA-N- Molecular formula
- C35H36O13
- Average molar mass
- 664.7 g/mol
- Monoisotopic mass
- 664.2155912
Names & identifiers
- Preferred name
- Podophyllotoxin-benziliden-glucosid
- IUPAC
- (5R,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
- English name
- Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-[[4,6-O-(phenylmethylene)-beta-d-glucopyranosyl]oxy]-5-(3,4,5-trimethoxyphenyl)-, [5R-(5alpha,5abeta,8aalpha,9alpha)]-
- Molecular formula
- C35H36O13
- Molecular weight
- 664.65
Names & synonyms
NSC42076SP GSpg 827Podophyllotoxin o-benzylidene-.beta.-D-glucopyranosidePodophyllotoxin-benziliden-glucosidNSC 42076NSC-42076SP-GSCHEMBL29377693NS00125230PODOPHYLLOTOXIN,6,O'-BENZYLIDENE-B-D-GLUCOSIDEPodophyllotoxin, O-benzylidene-.beta.-D-glucopyranoside
Show more names
WDR10WDR140WDR10p4,6-O-Benzylidene-β-D-glucopyranoside podophyllotoxinPodophyllotoxin 4-O,6-O-benzyliden-β-D-glucopyranoside(5R)-5,8,8aβ,9-Tetrahydro-9β-[(4-O,6-O-benzylidene-β-D-glucopyranosyl)oxy]-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aαH)-oneFuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-[[4,6-O-(phenylmethylene)-β-D-glucopyranosyl]oxy]-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9R)-
Podophyllotoxin,6-O-benzylidene-.beta.-D-glucopyranoside4,6-o-Benzylidene-.beta.-D-glucopyranoside podophyllotoxinPODOPHYLLOTOXIN,6,O-BENZYLIDENE-.BETA.-D-GLUCOPYRANOSIDEWLN: T E5 C665 FVO NO PO OHTT&&J DR CO1 DO1 EO1& JO- BT6OTJ CQ DQ EQ F1Q.beta.-D-Glucopyranoside,5a,6,8,8a,9-hexahydro-6-oxo-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-9-yl, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]-Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-[[4,6-o-(phenylmethylene)-.beta.-D-glucopyranosyl]oxy]-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a-.beta.,8a-.alpha.,9-.alpha.)]-Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-[[4,6-O-(phenylmethylene)-.beta.-D-glucopyranosyl]oxy]-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]-Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-[[4,6-o-(phenylmethylene)-.beta.-D-glucopyranosyl]oxy]-5-(3,4,5-trimethoxyphenyl)-[5R-(5.alpha.,5a-.beta.,8a-.alpha.,9-.alpha.)]-
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,110
Physicochemical properties
- Melting point
- 165 · 165-170 °C
- Boiling point
- 645.03 °C · 645.03°C (rough estimate)
- Density
- 1.1884 · 1.1884 (rough estimate)
- refractive index
- 1.75 · 1.7500 (estimate)
- storage temp.
- -20 °C · -20°C
- pka
- 12.73 · 12.73±0.70(Predicted)
- FDA UNII
- 8 IK05ASY · LW8IK05ASY
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 280 mg/kg ARZNAD 11,549,61
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-mus: 280 mg/kg ARZNAD 11,549,61
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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