(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H43F3O2 — CID 169312796

IUPAC(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CC[C@@](O)(C1CC1)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43F3O2/c1-17(10-15-27(33,18-4-5-18)28(29,30)31)22-8-9-23-21-7-6-19-16-20(32)11-13-25(19,2)24(21)12-14-26(22,23)3/h6,17-18,20-24,32-33H,4-5,7-16H2,1-3H3/t17-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1
InChIKeyACBPHQADAQRZGW-DWZUXHHLSA-N
MW468.64 g/mol
LogP7.05
Rot. Bonds5

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169312796) has the molecular formula C28H43F3O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169312796
Molecular FormulaC28H43F3O2
Molecular Weight468.64 g/mol
Exact Mass468.32
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CC[C@@](O)(C1CC1)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43F3O2/c1-17(10-15-27(33,18-4-5-18)28(29,30)31)22-8-9-23-21-7-6-19-16-20(32)11-13-25(19,2)24(21)12-14-26(22,23)3/h6,17-18,20-24,32-33H,4-5,7-16H2,1-3H3/t17-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1
InChIKeyACBPHQADAQRZGW-DWZUXHHLSA-N
XLogP7.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.05
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,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58606391
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434227
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(difluoromethyl)-6,7,7,7-tetrafluoroheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 88638605
(3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124896969
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102188775
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-tert-butyl-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139376822
(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
(3S,8S,9R,10R,13R,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 124909225
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,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163959849
(10R,13R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58691107
ethane;17-(5-hydroxyhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939384

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169312796) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CC[C@@](O)(C1CC1)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ACBPHQADAQRZGW-DWZUXHHLSA-N. The full InChI is InChI=1S/C28H43F3O2/c1-17(10-15-27(33,18-4-5-18)28(29,30)31)22-8-9-23-21-7-6-19-16-20(32)11-13-25(19,2)24(21)12-14-26(22,23)3/h6,17-18,20-24,32-33H,4-5,7-16H2,1-3H3/t17-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 468.64 g/mol, XLogP of 7.05, 5 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,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169312796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).