(2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one

C29H48O — CID 145097597

IUPAC(2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
SMILESCC(C)CCCC1[C@@H](C)C12CC[C@H]1[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C29H48O/c1-18(2)8-7-9-23-20(4)29(23)17-13-25-21-10-11-22-19(3)26(30)14-15-27(22,5)24(21)12-16-28(25,29)6/h18-25H,7-17H2,1-6H3/t19-,20+,21+,22-,23?,24-,25-,27-,28-,29?/m0/s1
InChIKeyYDVIDFCMFASTKP-RORWZDOTSA-N
MW412.70 g/mol
LogP7.92
Rot. Bonds4

About (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one

(2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one (PubChem CID 145097597) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name(2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
PubChem CID145097597
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name(2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
SMILESCC(C)CCCC1[C@@H](C)C12CC[C@H]1[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C29H48O/c1-18(2)8-7-9-23-20(4)29(23)17-13-25-21-10-11-22-19(3)26(30)14-15-27(22,5)24(21)12-16-28(25,29)6/h18-25H,7-17H2,1-6H3/t19-,20+,21+,22-,23?,24-,25-,27-,28-,29?/m0/s1
InChIKeyYDVIDFCMFASTKP-RORWZDOTSA-N
XLogP7.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 123815227
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57043451
(8S,9S,10R,13R,14S,17R)-4-(2-bromoprop-2-enyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57049252
(4S,5R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 10578048
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(8S,9S,10R,13R,14S,17R)-4-benzyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57297059
10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
CID 580421
(8S,9S,10R,13R,14S,17R)-4-[(4-fluorophenyl)methyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 56987143

Frequently Asked Questions

What is the IUPAC name of (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one?
The IUPAC name of (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one (CID 145097597) is (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one.
What is the SMILES notation for (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one?
The canonical SMILES for (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one is CC(C)CCCC1[C@@H](C)C12CC[C@H]1[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one?
The InChIKey is YDVIDFCMFASTKP-RORWZDOTSA-N. The full InChI is InChI=1S/C29H48O/c1-18(2)8-7-9-23-20(4)29(23)17-13-25-21-10-11-22-19(3)26(30)14-15-27(22,5)24(21)12-16-28(25,29)6/h18-25H,7-17H2,1-6H3/t19-,20+,21+,22-,23?,24-,25-,27-,28-,29?/m0/s1.
What are the key properties of (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one?
(2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one has a molecular weight of 412.70 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4S,5S,8R,9S,10R,13S,14S)-2',4,10,13-tetramethyl-3'-(4-methylpentyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one is sourced from PubChem (CID 145097597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).