(1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol

C21H34O4 — CID 177472327

IUPAC(1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol
SMILESC=C[C@@H]([C@H](O)CO)[C@@]1(C)CC[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]1O
InChIInChI=1S/C21H34O4/c1-4-16(18(24)12-22)21(3)10-8-17-15(19(21)25)6-5-13-11-14(23)7-9-20(13,17)2/h4-5,14-19,22-25H,1,6-12H2,2-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
InChIKeyQTGQHZYIOMXTQQ-XXHSLLPRSA-N
MW350.50 g/mol
LogP2.42
Rot. Bonds4

About (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol

(1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol (PubChem CID 177472327) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol.

Molecular Properties

Compound Name(1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol
PubChem CID177472327
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol
SMILESC=C[C@@H]([C@H](O)CO)[C@@]1(C)CC[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]1O
InChIInChI=1S/C21H34O4/c1-4-16(18(24)12-22)21(3)10-8-17-15(19(21)25)6-5-13-11-14(23)7-9-20(13,17)2/h4-5,14-19,22-25H,1,6-12H2,2-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
InChIKeyQTGQHZYIOMXTQQ-XXHSLLPRSA-N
XLogP2.42
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 131741439
(5R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol
CID 122706556
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 169437905
(10S)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178166006
(3R,8R,9R,10S,13S,14R,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171991589
(3S,8S,9S,10R,13R,14S)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 50990021
(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol
CID 158975805
(17R)-10,13-dimethyl-17-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2748224
(10R,13R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155573646

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol?
The IUPAC name of (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol (CID 177472327) is (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol.
What is the SMILES notation for (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol?
The canonical SMILES for (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol is C=C[C@@H]([C@H](O)CO)[C@@]1(C)CC[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]1O.
What is the InChIKey of (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol?
The InChIKey is QTGQHZYIOMXTQQ-XXHSLLPRSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-16(18(24)12-22)21(3)10-8-17-15(19(21)25)6-5-13-11-14(23)7-9-20(13,17)2/h4-5,14-19,22-25H,1,6-12H2,2-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1.
What are the key properties of (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol?
(1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol has a molecular weight of 350.50 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,4bR,7S,10aR)-2-[(3R,4S)-4,5-dihydroxypent-1-en-3-yl]-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthrene-1,7-diol is sourced from PubChem (CID 177472327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).