(2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol

C23H38O — CID 166042233

IUPAC(2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol
SMILESC/C=C1\CC[C@@H](C)[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C23H38O/c1-5-17-8-6-15(2)21-20-9-7-16-14-22(3,24)12-10-18(16)19(20)11-13-23(17,21)4/h5,15-16,18-21,24H,6-14H2,1-4H3/b17-5+/t15-,16+,18+,19-,20-,21+,22-,23-/m1/s1
InChIKeyXJCZZWPFLBUGFG-VNWBGHMHSA-N
MW330.56 g/mol
LogP5.97
Rot. Bonds

About (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol

(2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol (PubChem CID 166042233) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol.

Molecular Properties

Compound Name(2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol
PubChem CID166042233
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name(2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol
SMILESC/C=C1\CC[C@@H](C)[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C23H38O/c1-5-17-8-6-15(2)21-20-9-7-16-14-22(3,24)12-10-18(16)19(20)11-13-23(17,21)4/h5,15-16,18-21,24H,6-14H2,1-4H3/b17-5+/t15-,16+,18+,19-,20-,21+,22-,23-/m1/s1
InChIKeyXJCZZWPFLBUGFG-VNWBGHMHSA-N
XLogP5.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol with MolForge

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Related Compounds

(4R,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-4,8,12a-trimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 166042184
(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 159673476
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
(3R,5R,8R,9R,10S,13S,14S,16R,17Z)-17-ethylidene-16-fluoro-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155385035
(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 86298012
(3R,10S,13S)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159039763
(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
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8-ethyl-2,7-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol
CID 123212756
(17Z)-17-ethylidene-2,3,13-trimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144966300
(5S,8R,9R,10S,13S,14S)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 158046176
(3R,5R,8R,9R,13S,14S,17Z)-17-ethylidene-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]
CID 144732573
(5S,8R,9R,10S,13S,14R,17Z)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 163970947

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol?
The IUPAC name of (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol (CID 166042233) is (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol.
What is the SMILES notation for (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol?
The canonical SMILES for (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol is C/C=C1\CC[C@@H](C)[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol?
The InChIKey is XJCZZWPFLBUGFG-VNWBGHMHSA-N. The full InChI is InChI=1S/C23H38O/c1-5-17-8-6-15(2)21-20-9-7-16-14-22(3,24)12-10-18(16)19(20)11-13-23(17,21)4/h5,15-16,18-21,24H,6-14H2,1-4H3/b17-5+/t15-,16+,18+,19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol?
(2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol has a molecular weight of 330.56 g/mol, XLogP of 5.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol is sourced from PubChem (CID 166042233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).