(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one

C29H44O2 — CID 20739608

IUPAC(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C5(CC5)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H44O2/c1-18(2)7-6-8-19(3)20-9-10-21-26-22(11-13-27(20,21)4)28(5)14-12-25(31)29(15-16-29)24(28)17-23(26)30/h7,17,19-22,25-26,31H,6,8-16H2,1-5H3/t19-,20-,21+,22+,25+,26+,27-,28-/m1/s1
InChIKeyOTYIJFPOTTUMMH-LDZNZAOOSA-N
MW424.67 g/mol
LogP6.88
Rot. Bonds4

About (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one

(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one (PubChem CID 20739608) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one
PubChem CID20739608
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C5(CC5)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H44O2/c1-18(2)7-6-8-19(3)20-9-10-21-26-22(11-13-27(20,21)4)28(5)14-12-25(31)29(15-16-29)24(28)17-23(26)30/h7,17,19-22,25-26,31H,6,8-16H2,1-5H3/t19-,20-,21+,22+,25+,26+,27-,28-/m1/s1
InChIKeyOTYIJFPOTTUMMH-LDZNZAOOSA-N
XLogP6.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 70152421
(3R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,7-diol
CID 20739649
(3R,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 175448755
(8S,9S,10R,13R,14S,17R)-2-hydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20739529
(3S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 91746649
(2S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 67594654
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 71307326
actinium;(10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 59884221
(2S,5R,10S)-6,11-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.8.0.02,6.011,16]octadeca-15,17-dien-14-one
CID 143166307
(4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
CID 143166259
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965236

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one (CID 20739608) is (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one is CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C5(CC5)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one?
The InChIKey is OTYIJFPOTTUMMH-LDZNZAOOSA-N. The full InChI is InChI=1S/C29H44O2/c1-18(2)7-6-8-19(3)20-9-10-21-26-22(11-13-27(20,21)4)28(5)14-12-25(31)29(15-16-29)24(28)17-23(26)30/h7,17,19-22,25-26,31H,6,8-16H2,1-5H3/t19-,20-,21+,22+,25+,26+,27-,28-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one?
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one has a molecular weight of 424.67 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]spiro[2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-7-one is sourced from PubChem (CID 20739608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).