(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol

C19H30O — CID 90396144

IUPAC(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
SMILESC=C1CC[C@H]2C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@H]43)C[C@]12C
InChIInChI=1S/C19H30O/c1-12-3-6-15-10-18-14(11-19(12,15)2)5-4-13-9-16(20)7-8-17(13)18/h13-18,20H,1,3-11H2,2H3/t13-,14+,15-,16-,17+,18+,19+/m0/s1
InChIKeyKKTMSKWFKYFRBR-GFAGPORBSA-N
MW274.45 g/mol
LogP4.56
Rot. Bonds

About (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol

(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol (PubChem CID 90396144) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
PubChem CID90396144
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
SMILESC=C1CC[C@H]2C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@H]43)C[C@]12C
InChIInChI=1S/C19H30O/c1-12-3-6-15-10-18-14(11-19(12,15)2)5-4-13-9-16(20)7-8-17(13)18/h13-18,20H,1,3-11H2,2H3/t13-,14+,15-,16-,17+,18+,19+/m0/s1
InChIKeyKKTMSKWFKYFRBR-GFAGPORBSA-N
XLogP4.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol with MolForge

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Related Compounds

(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one
CID 90396148
(3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
CID 123460145
(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane
CID 160960267
[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate
CID 122676844
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163564257
sodium;(3S,5R,8R,9R,10S,13S,14S)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydride;(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 161209856
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CID 130992158
(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57368410
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CID 70635550
ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one
CID 144685601
trans-(1R,3R)-3-[(1R,2S,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 34174776

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
The IUPAC name of (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol (CID 90396144) is (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol.
What is the SMILES notation for (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
The canonical SMILES for (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol is C=C1CC[C@H]2C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@H]43)C[C@]12C.
What is the InChIKey of (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
The InChIKey is KKTMSKWFKYFRBR-GFAGPORBSA-N. The full InChI is InChI=1S/C19H30O/c1-12-3-6-15-10-18-14(11-19(12,15)2)5-4-13-9-16(20)7-8-17(13)18/h13-18,20H,1,3-11H2,2H3/t13-,14+,15-,16-,17+,18+,19+/m0/s1.
What are the key properties of (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol has a molecular weight of 274.45 g/mol, XLogP of 4.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol is sourced from PubChem (CID 90396144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).