(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C32H49F3O2 — CID 166880109

IUPAC(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCC1(O)CCC2(CC1)CC2)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H49F3O2/c1-21(8-11-30(36)17-15-29(13-14-29)16-18-30)24-6-7-25-23-5-4-22-20-31(37,32(33,34)35)19-12-27(22,2)26(23)9-10-28(24,25)3/h4,21,23-26,36-37H,5-20H2,1-3H3/t21-,23+,24-,25+,26+,27+,28-,31+/m1/s1
InChIKeyQJWFXQOAPAXPIB-VUPUAMTPSA-N
MW522.74 g/mol
LogP8.36
Rot. Bonds4

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 166880109) has the molecular formula C32H49F3O2 and a molecular weight of 522.74 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID166880109
Molecular FormulaC32H49F3O2
Molecular Weight522.74 g/mol
Exact Mass522.37
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCC1(O)CCC2(CC1)CC2)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H49F3O2/c1-21(8-11-30(36)17-15-29(13-14-29)16-18-30)24-6-7-25-23-5-4-22-20-31(37,32(33,34)35)19-12-27(22,2)26(23)9-10-28(24,25)3/h4,21,23-26,36-37H,5-20H2,1-3H3/t21-,23+,24-,25+,26+,27+,28-,31+/m1/s1
InChIKeyQJWFXQOAPAXPIB-VUPUAMTPSA-N
XLogP8.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 170097791
(2S)-2-[(3S,8S,10R,13S,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]propanal
CID 170097790
3-ethyl-10,13-dimethyl-17-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 123158715
(3S)-3-[(3R)-3-[(3S,8S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
CID 163559668
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
(3S,10R,13R,17R)-17-(5-hydroxy-5-methyloctan-2-yl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167213776
6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
CID 138510830
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-7,7-difluoro-5-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 135209399
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methyloct-7-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 86303163
(3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
CID 86304710
(4R)-4-[(3S,8S,9S,13R,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 142332654
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 134451928

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 166880109) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CCC1(O)CCC2(CC1)CC2)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is QJWFXQOAPAXPIB-VUPUAMTPSA-N. The full InChI is InChI=1S/C32H49F3O2/c1-21(8-11-30(36)17-15-29(13-14-29)16-18-30)24-6-7-25-23-5-4-22-20-31(37,32(33,34)35)19-12-27(22,2)26(23)9-10-28(24,25)3/h4,21,23-26,36-37H,5-20H2,1-3H3/t21-,23+,24-,25+,26+,27+,28-,31+/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 522.74 g/mol, XLogP of 8.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166880109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).