(3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol

C29H48O2 — CID 20739681

IUPAC(3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC=C4C5(CC5)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H48O2/c1-18(2)7-6-8-19(3)22-17-23(30)26-20-9-10-24-27(4,21(20)11-13-28(22,26)5)14-12-25(31)29(24)15-16-29/h10,18-23,25-26,30-31H,6-9,11-17H2,1-5H3/t19-,20-,21+,22-,23+,25+,26-,27-,28-/m1/s1
InChIKeyYWBGMOJTUOONOZ-WVDXYVCMSA-N
MW428.70 g/mol
LogP6.75
Rot. Bonds5

About (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol

(3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol (PubChem CID 20739681) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol
PubChem CID20739681
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name(3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC=C4C5(CC5)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H48O2/c1-18(2)7-6-8-19(3)22-17-23(30)26-20-9-10-24-27(4,21(20)11-13-28(22,26)5)14-12-25(31)29(24)15-16-29/h10,18-23,25-26,30-31H,6-9,11-17H2,1-5H3/t19-,20-,21+,22-,23+,25+,26-,27-,28-/m1/s1
InChIKeyYWBGMOJTUOONOZ-WVDXYVCMSA-N
XLogP6.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol with MolForge

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Related Compounds

(3R,8S,9S,10R,11S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,11-diol
CID 20739664
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162878179
(8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739578
(8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739576
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-3,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
CID 57262179
(3S,8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
CID 170325782
(3S,13R,14S)-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]phenanthren-3-ol
CID 142983773
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304
(3S,8R,9S,10R,13R,14S,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]phenanthren-3-ol
CID 7059635
(10R,13R,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]phenanthren-4-ol
CID 91280045
(3S,8R,9R,10R,13S,14R,17S)-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]phenanthren-3-ol
CID 638019
(3S,10R,13R,14S)-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]phenanthren-3-ol
CID 171764280

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol?
The IUPAC name of (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol (CID 20739681) is (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol.
What is the SMILES notation for (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol?
The canonical SMILES for (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol is CC(C)CCC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC=C4C5(CC5)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol?
The InChIKey is YWBGMOJTUOONOZ-WVDXYVCMSA-N. The full InChI is InChI=1S/C29H48O2/c1-18(2)7-6-8-19(3)22-17-23(30)26-20-9-10-24-27(4,21(20)11-13-28(22,26)5)14-12-25(31)29(24)15-16-29/h10,18-23,25-26,30-31H,6-9,11-17H2,1-5H3/t19-,20-,21+,22-,23+,25+,26-,27-,28-/m1/s1.
What are the key properties of (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol?
(3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol has a molecular weight of 428.70 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,15-diol is sourced from PubChem (CID 20739681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).