Basic information
- CAS
974-23-2- Standard SMILES
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C- InChIKey
UQVIXFCYKBWZPJ-XXHSLLPRSA-N- Molecular formula
- C21H30O3
- Average molar mass
- 330.5 g/mol
- Monoisotopic mass
- 330.21949481
Overview
3beta-hydroxy-16alpha,17alpha-epoxypregnenolone is an epoxy steroid that is pregnenolone which has an epoxy group whose oxygen is attached to the 16alpha and 17alpha-positions. It is an epoxy steroid, a sterol, a 3beta-hydroxy-Delta(5)-steroid, a 20-oxo steroid and a C21-steroid.
Names & identifiers
- Preferred name
- 16-alpha,17-alpha-Epoxy-3-beta-hydroxypregn-5-en-20-one
- IUPAC
- 1-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
- English name
- 16,17-Epoxypregnenolone
- Molecular formula
- C21H30O3
- Molecular weight
- 330.47
Names & synonyms
974-23-216alpha,17alpha-Epoxypregnenolone16alpha,17alpha-OxidopregnenolonePregn-5-en-20-one, 16,17-epoxy-3-hydroxy-, (3beta,16alpha)-NSC 122401EINECS 213-548-25-Pregnen-16alpha,17alpha-epoxy-3beta-ol-20-one16alpha,17alpha-Epoxy-3beta-hydroxy-5-pregnen-20-one3beta-Hydroxy-16alpha,17alpha-epoxy-5-pregnen-20-one16-alpha,17-alpha-Epoxy-3-beta-hydroxypregn-5-en-20-oneCHEBI:1450453beta-hydroxy-16alpha,17alpha-epoxypregnenolone
Show more names
Oxygen bridgeEPOXYPREGNENOLONE16,17-Epoxypregnenol17α-Epoxy prognenolone16,17-EPOXYPREGNENOLONE16,17α-Epoxypregnenolone16,17a-Epoxypregnenolone16a,17a-epoxypregnenolone16,17α-Epoxy prognenolone16,17-ALPHA EPOXY PREGNENOLONE
3beta-hydroxy-16alpha-16,17-epoxypregn-5-en-20-onePregn-5-en-20-one, 16alpha,17-epoxy-3beta-hydroxy-(3beta,16alpha)-16,17-epoxy-3-hydroxy-pregn-5-en-20-onePregn-5-en-20-one, 16.alpha.,17-epoxy-3.beta.-hydroxy-Pregn-5-en-20-one, 16,17-epoxy-3-hydroxy-, (3.beta.,16.alpha.)-RefChem:236640Pregn-5-en-20-one, 16alpha,17-epoxy-3beta-hydroxy-(8CI)Pregn-5-en-20-one, 16,17-epoxy-3-hydroxy-, (3beta,16alpha)-(9CI)
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 639
Physicochemical properties
- Melting point
- 185 · 185-188 °C
- Boiling point
- 462.3 · 462.3±45.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 14.99 · 14.99±0.70(Predicted)
- color
- White to Off-White
- CAS DataBase Reference
- 974 · 974-23-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- WGK Germany
- 3 · 3
- REACH Registrations
- Active
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
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 16-α,17-α-epoxy-3-β-hydroxypregn-5-en-20-one (EC: 213-548-2)
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesUsed as intermediates of cortisone acetate, hydrocortisone, progesterone caproate, etc.
Preparation methods
Preparation16α,17α-Epoxypregnenolone can be prepared by oxidation, hydrolysis, elimination and epoxidation of diosgenin.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers66 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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