(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane

C89H128O8 — CID 160531364

IUPAC(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane
SMILESC.C=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@]12C.C=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C.CC(=O)O[C@H]1C=C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23CCCO3)C1.C[C@]12C=C[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21CCCO1
InChIInChI=1S/C24H34O3.C22H32O2.C22H30O2.C20H28O.CH4/c1-16(25)27-18-7-11-22(2)17(15-18)5-6-19-20(22)8-12-23(3)21(19)9-13-24(23)10-4-14-26-24;1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22;1-14-5-8-19-18-7-6-16-13-17(24-15(2)23)9-11-22(16,4)20(18)10-12-21(14,19)3;1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2;/h5,7,11,18-21H,4,6,8-10,12-15H2,1-3H3;4,6,10,16-19,23H,3,5,7-9,11-14H2,1-2H3;6,9,11,17-20H,1,5,7-8,10,12-13H2,2-4H3;5,8,10,15-18,21H,1,4,6-7,9,11-12H2,2-3H3;1H4/t18-,19+,20-,21-,22-,23-,24?;16-,17+,18-,19-,20-,21-,22?;17-,18-,19-,20-,21+,22-;15-,16-,17-,18-,19+,20-;/m0000./s1
InChIKeyQVOUGYXCQXOGRG-QTDMSEDMSA-N
MW1325.99 g/mol
LogP20.33
Rot. Bonds2

About (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane

(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane (PubChem CID 160531364) has the molecular formula C89H128O8 and a molecular weight of 1325.99 g/mol. Its IUPAC name is (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane.

Molecular Properties

Compound Name(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane
PubChem CID160531364
Molecular FormulaC89H128O8
Molecular Weight1325.99 g/mol
Exact Mass1324.96
IUPAC Name(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane
SMILESC.C=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@]12C.C=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C.CC(=O)O[C@H]1C=C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23CCCO3)C1.C[C@]12C=C[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21CCCO1
InChIInChI=1S/C24H34O3.C22H32O2.C22H30O2.C20H28O.CH4/c1-16(25)27-18-7-11-22(2)17(15-18)5-6-19-20(22)8-12-23(3)21(19)9-13-24(23)10-4-14-26-24;1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22;1-14-5-8-19-18-7-6-16-13-17(24-15(2)23)9-11-22(16,4)20(18)10-12-21(14,19)3;1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2;/h5,7,11,18-21H,4,6,8-10,12-15H2,1-3H3;4,6,10,16-19,23H,3,5,7-9,11-14H2,1-2H3;6,9,11,17-20H,1,5,7-8,10,12-13H2,2-4H3;5,8,10,15-18,21H,1,4,6-7,9,11-12H2,2-3H3;1H4/t18-,19+,20-,21-,22-,23-,24?;16-,17+,18-,19-,20-,21-,22?;17-,18-,19-,20-,21+,22-;15-,16-,17-,18-,19+,20-;/m0000./s1
InChIKeyQVOUGYXCQXOGRG-QTDMSEDMSA-N
XLogP20.33
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.99
LogP ≤ 520.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane with MolForge

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Related Compounds

[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11198244
ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
CID 142950786
[(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154112495
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180
[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
CID 89002233
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane?
The IUPAC name of (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane (CID 160531364) is (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane.
What is the SMILES notation for (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane?
The canonical SMILES for (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane is C.C=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@]12C.C=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C.CC(=O)O[C@H]1C=C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23CCCO3)C1.C[C@]12C=C[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21CCCO1.
What is the InChIKey of (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane?
The InChIKey is QVOUGYXCQXOGRG-QTDMSEDMSA-N. The full InChI is InChI=1S/C24H34O3.C22H32O2.C22H30O2.C20H28O.CH4/c1-16(25)27-18-7-11-22(2)17(15-18)5-6-19-20(22)8-12-23(3)21(19)9-13-24(23)10-4-14-26-24;1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22;1-14-5-8-19-18-7-6-16-13-17(24-15(2)23)9-11-22(16,4)20(18)10-12-21(14,19)3;1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2;/h5,7,11,18-21H,4,6,8-10,12-15H2,1-3H3;4,6,10,16-19,23H,3,5,7-9,11-14H2,1-2H3;6,9,11,17-20H,1,5,7-8,10,12-13H2,2-4H3;5,8,10,15-18,21H,1,4,6-7,9,11-12H2,2-3H3;1H4/t18-,19+,20-,21-,22-,23-,24?;16-,17+,18-,19-,20-,21-,22?;17-,18-,19-,20-,21+,22-;15-,16-,17-,18-,19+,20-;/m0000./s1.
What are the key properties of (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane?
(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane has a molecular weight of 1325.99 g/mol, XLogP of 20.33, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane is sourced from PubChem (CID 160531364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).