(8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol

C27H44O2 — CID 70148049

IUPAC(8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESCC(C)=CCC[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H44O2/c1-18(2)9-8-15-27(5,29)24-23(28)17-22-20-12-11-19-10-6-7-14-25(19,3)21(20)13-16-26(22,24)4/h9,11,20-24,28-29H,6-8,10,12-17H2,1-5H3/t20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyQLACYWXEUOCHNP-KIAYPANYSA-N
MW400.65 g/mol
LogP6.42
Rot. Bonds4

About (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol

(8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 70148049) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
PubChem CID70148049
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESCC(C)=CCC[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H44O2/c1-18(2)9-8-15-27(5,29)24-23(28)17-22-20-12-11-19-10-6-7-14-25(19,3)21(20)13-16-26(22,24)4/h9,11,20-24,28-29H,6-8,10,12-17H2,1-5H3/t20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyQLACYWXEUOCHNP-KIAYPANYSA-N
XLogP6.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 141017885
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
ethane;16-ethyl-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142955318
4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol
CID 150643429
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2,2-trihydroxyethanone
CID 90824763
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
(8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 70147871
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91569208
(3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-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 129191218
(2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene
CID 168954382

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol?
The IUPAC name of (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 70148049) is (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol is CC(C)=CCC[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol?
The InChIKey is QLACYWXEUOCHNP-KIAYPANYSA-N. The full InChI is InChI=1S/C27H44O2/c1-18(2)9-8-15-27(5,29)24-23(28)17-22-20-12-11-19-10-6-7-14-25(19,3)21(20)13-16-26(22,24)4/h9,11,20-24,28-29H,6-8,10,12-17H2,1-5H3/t20-,21+,22+,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol?
(8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 400.65 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 70148049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).