(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

C29H46O2 — CID 20739649

IUPAC(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
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C5(CC5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O2/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/h7,17,19-23,25-26,30-31H,6,8-16H2,1-5H3/t19-,20-,21+,22+,23+,25-,26+,27-,28-/m1/s1
InChIKeyVHPHSNZSAUCNDF-LIIBVPPCSA-N
MW426.69 g/mol
LogP6.67
Rot. Bonds4

About (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

(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 (PubChem CID 20739649) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20739649
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(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
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C5(CC5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O2/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/h7,17,19-23,25-26,30-31H,6,8-16H2,1-5H3/t19-,20-,21+,22+,23+,25-,26+,27-,28-/m1/s1
InChIKeyVHPHSNZSAUCNDF-LIIBVPPCSA-N
XLogP6.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,7S,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-3,7-diol
CID 57313671
(3R,7S,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-3,7-diol
CID 57324218
(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
[3,7-dihydroxy-13-methyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 163056301
(3R,6S,7R,10R,13R)-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-3,6,7-triol
CID 163071212
(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
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
(3S)-10,13-dimethyl-17-(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 6432322
(3S,7S,8S,9S,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]phenanthrene-3,7-diol
CID 71748931
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 10837034
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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
CID 91739043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C5(CC5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is VHPHSNZSAUCNDF-LIIBVPPCSA-N. The full InChI is InChI=1S/C29H46O2/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/h7,17,19-23,25-26,30-31H,6,8-16H2,1-5H3/t19-,20-,21+,22+,23+,25-,26+,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.69 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20739649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).