delta 5-Pregnenetriol
Basic information
- CAS
903-67-3- Standard SMILES
C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
XGUQCUDPXSTKLI-PUOFRWEFSA-N- Molecular formula
- C21H34O3
- Average molar mass
- 334.5 g/mol
- Monoisotopic mass
- 334.25079494
Overview
Pregn-5-ene-3,17,20-triol has been reported in Periploca sepium with data available.
Names & identifiers
- Preferred name
- delta 5-Pregnenetriol
- IUPAC
- (3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 3-beta,17-alpha,20-alpha-Trihydroxy-5-pregnene
- Molecular formula
- C21H34O3
- Molecular weight
- 334.49
Names & synonyms
delta 5-Pregnenetriol(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol(3S,8R,9S,10R,13S,14S,17R)-17-((1S)-1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta(a)phenanthrene-3,17-diolRefChem:1083085903-67-3(3b,20S)-Pregn-5-ene-3,17,20-triol(3|A,20S)-Pregn-5-ene-3,17,20-triolPregn-5-ene-3beta,17alpha,20alpha-triol(3beta,20S)-pregn-5-ene-3,17,20-triolPregn-5-ene-3,17,20-triolDTXSID30920469Pregn-5-ene-3beta,17,20alpha-triol; (3beta,17alpha,20S)-Pregn-5-ene-3,17,20-triol; Pregn-5-ene-3beta,17alpha,20alpha-triol; delta5-Pregnene-3beta,17alpha,20(S)-triol;
Show more names
5-pregnene-3B,17A,20A-triol5-PREGNEN-3β, 17, 20α-TRIOLPregn-5-ene-3β,17α,20S-triolΔ5-Pregnene-3β,17α,20(S)-triolpregn-5-ene-3b,17a,20(S)-triol3β,17α,20α-Trihydroxy-5-Pregnene3B,17ALPHA,20ALPHA-Trihydroxy-5-p
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 557
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Physicochemical properties
- Melting point
- 236 · 236-238 °C
- Boiling point
- 482.7 · 482.7±45.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 14.78 · 14.78±0.70(Predicted)
Chemistry & industry
Applications
Uses(3β,20R)-Pregn-5-ene-3,17,20-triol is a steroid metabolite of Pregnenolone (P712200).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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