Basic information
- CAS
511-08-0- Standard SMILES
CC(C)C1(NC(=O)C2C=C3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O- InChIKey
HEFIYUQVAZFDEE-UHFFFAOYSA-N- Molecular formula
- C35H39N5O5
- Average molar mass
- 609.7 g/mol
- Monoisotopic mass
- 609.29511936
Overview
See also: Ergocristine (annotation moved to).
Names & identifiers
- Preferred name
- Ergocristin
- IUPAC
- N-(7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
- English name
- ERGOCRISTINE
- Molecular formula
- C35H39N5O5
- Molecular weight
- 609.73
Names & synonyms
ErgocristinNSC93743HEFIYUQVAZFDEE-UHFFFAOYSA-NXE1805535'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman #Ergotaman-3',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.)-Ergocrystine; NSC 93743; (5'|A)-12'-Hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione;NSC 93743ergocrystineERGOCRISTINEErgocristine-RMErgocristine in dried down
Show more names
Dihydro Ergotamine Impurity 612'-Hydroxy-2'-isopropyl-5'α-benzylergotaman-3',6',18-trione6’,18-trione,12’-hydroxy-2’-(1-methylethyl)-5’-(phenylmethyl)-ergotaman-312μ-Hydroxy-2μ-(1-methylethyl)-5μ-(phenylmethyl)ergotaman-3μ,6μ,18μ-trione(5'α)-12'-Hydroxy-2'-(1-Methylethyl)-5'-(phenylMethyl)ergotaMan-3',6',18-trione
Database identifiers
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,270
Physicochemical properties
- Melting point
- 155 · 155-157 °C(lit.)
- alpha
- 20 · D20 -183° (chloroform)
- Boiling point
- 655.69 °C · 655.69°C (rough estimate)
- Density
- 1.1839 · 1.1839 (rough estimate)
- refractive index
- 1.75 · 1.7500 (estimate)
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 9.59 · 9.59±0.60(Predicted)
- form
- powder
- color
- Off-white
- optical activity
- -18320 · -18320 (CHCl3)
- Stability
- Hygroscopic
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 E58HO2T0U · 3E58HO2T0U
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
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
- rtecs
- KE1180000
- ridadr
- 1544
- hs_code
- 29396900
- risk_code
- 23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 22-36/37/39-45-24/25
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310
- Hazardous Substances Data
- 511-08-0(Hazardous Substances Data)
Chemistry & industry
Applications
UsesA derivative of lysergic acid and a natural ergot alkaloid which is a member of the ergotoxine group. Its intraocular pressure lowering effect makes it potential candidate for future applications in ocular pharmacology.
Suppliers29 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
中梦研（湖北）科技有限公司0717-6300888 18062399888 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
珠海安哲生物科技有限公司13169972583 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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