(7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

C31H49FO2 — CID 134881573

IUPAC(7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCCC(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C=C4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5)C(C)C
InChIInChI=1S/C31H49FO2/c1-7-22(20(2)3)9-8-21(4)24-10-11-25-28-26(12-13-30(24,25)6)29(5)14-15-31(33-16-17-34-31)19-23(29)18-27(28)32/h8-9,18,20-22,24-28H,7,10-17,19H2,1-6H3/b9-8+/t21-,22?,24-,25+,26+,27-,28+,29+,30-/m1/s1
InChIKeyRCLKXSPOOUQPTB-ZTJWBGGUSA-N
MW472.73 g/mol
LogP8.13
Rot. Bonds5

About (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

(7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (PubChem CID 134881573) has the molecular formula C31H49FO2 and a molecular weight of 472.73 g/mol. Its IUPAC name is (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
PubChem CID134881573
Molecular FormulaC31H49FO2
Molecular Weight472.73 g/mol
Exact Mass472.37
IUPAC Name(7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCCC(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C=C4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5)C(C)C
InChIInChI=1S/C31H49FO2/c1-7-22(20(2)3)9-8-21(4)24-10-11-25-28-26(12-13-30(24,25)6)29(5)14-15-31(33-16-17-34-31)19-23(29)18-27(28)32/h8-9,18,20-22,24-28H,7,10-17,19H2,1-6H3/b9-8+/t21-,22?,24-,25+,26+,27-,28+,29+,30-/m1/s1
InChIKeyRCLKXSPOOUQPTB-ZTJWBGGUSA-N
XLogP8.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.73
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] 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

Cholesteryl oleyl carbonate
CID 6364539
10,13-Dimethyl-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2h)-one
CID 567207
Cholest-5-en-3-ol (3beta)-, 3-(methyl carbonate)
CID 85861
(3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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
CID 14523400
(3S,10R,13S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 44263700
5-Androsten-3beta-ol-17-one ethyleneketal
CID 11823779
Pregn-5-en-20-one, 3-(acetyloxy)-, cyclic 20-(1,2-ethanediyl acetal), (3beta)-
CID 14409359
Cholesteryl isostearyl carbonate
CID 71587470
3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
CID 134451704
(3S)-3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
CID 134451756
(3R)-3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
CID 134451757
Cholesteryl methyl carbonate
CID 261555

Frequently Asked Questions

What is the IUPAC name of (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The IUPAC name of (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (CID 134881573) is (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].
What is the SMILES notation for (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The canonical SMILES for (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is CCC(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C=C4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5)C(C)C.
What is the InChIKey of (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The InChIKey is RCLKXSPOOUQPTB-ZTJWBGGUSA-N. The full InChI is InChI=1S/C31H49FO2/c1-7-22(20(2)3)9-8-21(4)24-10-11-25-28-26(12-13-30(24,25)6)29(5)14-15-31(33-16-17-34-31)19-23(29)18-27(28)32/h8-9,18,20-22,24-28H,7,10-17,19H2,1-6H3/b9-8+/t21-,22?,24-,25+,26+,27-,28+,29+,30-/m1/s1.
What are the key properties of (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
(7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] has a molecular weight of 472.73 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 134881573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).