(8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

C29H40O — CID 70149091

IUPAC(8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESCC(CCc1ccccc1)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H40O/c1-20(12-13-21-9-5-4-6-10-21)27-26(30)19-25-23-15-14-22-11-7-8-17-28(22,2)24(23)16-18-29(25,27)3/h4-7,9-11,14,20,23-27,30H,8,12-13,15-19H2,1-3H3/t20?,23-,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyBNWWJESUFVYIPE-DBXZGHPXSA-N
MW404.64 g/mol
LogP6.97
Rot. Bonds4

About (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

(8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 70149091) has the molecular formula C29H40O and a molecular weight of 404.64 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
PubChem CID70149091
Molecular FormulaC29H40O
Molecular Weight404.64 g/mol
Exact Mass404.31
IUPAC Name(8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESCC(CCc1ccccc1)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H40O/c1-20(12-13-21-9-5-4-6-10-21)27-26(30)19-25-23-15-14-22-11-7-8-17-28(22,2)24(23)16-18-29(25,27)3/h4-7,9-11,14,20,23-27,30H,8,12-13,15-19H2,1-3H3/t20?,23-,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyBNWWJESUFVYIPE-DBXZGHPXSA-N
XLogP6.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 14283225
10,13-dimethyl-17-[(E)-5-methylhex-2-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 6436445
(8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 151296985
(8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 91395695
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
(3S,8S,9S,10R,13S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 129224121
(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 57274845
(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,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 70149080
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 67464302
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174278409
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The IUPAC name of (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 70149091) is (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is CC(CCc1ccccc1)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The InChIKey is BNWWJESUFVYIPE-DBXZGHPXSA-N. The full InChI is InChI=1S/C29H40O/c1-20(12-13-21-9-5-4-6-10-21)27-26(30)19-25-23-15-14-22-11-7-8-17-28(22,2)24(23)16-18-29(25,27)3/h4-7,9-11,14,20,23-27,30H,8,12-13,15-19H2,1-3H3/t20?,23-,24+,25+,26+,27+,28+,29+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
(8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 404.64 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 70149091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).