(1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid

C31H52O3 — CID 139407037

IUPAC(1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1=CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@]1(C)CC[C@@]1(C(=O)O)CC[C@@H](C)[C@H](C)C1
InChIInChI=1S/C31H52O3/c1-20-11-16-31(26(33)34,19-21(20)2)18-17-29(7)22(3)9-10-24-28(6)14-13-25(32)27(4,5)23(28)12-15-30(24,29)8/h9,20-21,23-25,32H,10-19H2,1-8H3,(H,33,34)/t20-,21-,23?,24-,25+,28+,29-,30-,31+/m1/s1
InChIKeyXJRQTKINDVUNNT-QCTYWQQJSA-N
MW472.75 g/mol
LogP7.87
Rot. Bonds4

About (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid

(1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 139407037) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID139407037
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name(1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1=CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@]1(C)CC[C@@]1(C(=O)O)CC[C@@H](C)[C@H](C)C1
InChIInChI=1S/C31H52O3/c1-20-11-16-31(26(33)34,19-21(20)2)18-17-29(7)22(3)9-10-24-28(6)14-13-25(32)27(4,5)23(28)12-15-30(24,29)8/h9,20-21,23-25,32H,10-19H2,1-8H3,(H,33,34)/t20-,21-,23?,24-,25+,28+,29-,30-,31+/m1/s1
InChIKeyXJRQTKINDVUNNT-QCTYWQQJSA-N
XLogP7.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(4aR,6aR,6bR,10S,12aR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
CID 44625235
(1R,2R,4aR,6aS,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 6604209
(1R,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948470
(4aR,6aS,6aS,6bS,8aR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948466
(1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 145154304
(4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid
CID 5315884
10-hydroxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 75051803
(1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid
CID 163002147
4,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 163044862
(3S,4aR,5R,6aR,6aS,6bR,10S,12aR,14bS)-3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 6451342
(1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 157217178
(3R,4aS,6aR,6bS,8S,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
CID 162977378

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid (CID 139407037) is (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid is CC1=CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@]1(C)CC[C@@]1(C(=O)O)CC[C@@H](C)[C@H](C)C1.
What is the InChIKey of (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is XJRQTKINDVUNNT-QCTYWQQJSA-N. The full InChI is InChI=1S/C31H52O3/c1-20-11-16-31(26(33)34,19-21(20)2)18-17-29(7)22(3)9-10-24-28(6)14-13-25(32)27(4,5)23(28)12-15-30(24,29)8/h9,20-21,23-25,32H,10-19H2,1-8H3,(H,33,34)/t20-,21-,23?,24-,25+,28+,29-,30-,31+/m1/s1.
What are the key properties of (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid?
(1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 472.75 g/mol, XLogP of 7.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-1-[2-[(1R,4aR,4bR,7S,10aR)-7-hydroxy-1,2,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-1-yl]ethyl]-3,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 139407037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).