(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

C26H38F6O2 — CID 58606391

IUPAC(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
SMILESCC(CCC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H38F6O2/c1-15(8-13-24(34,25(27,28)29)26(30,31)32)19-6-7-20-18-5-4-16-14-17(33)9-11-22(16,2)21(18)10-12-23(19,20)3/h4,15,17-21,33-34H,5-14H2,1-3H3/t15?,17-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyTZKMIYDDTDZWDJ-XYZLAVLCSA-N
MW496.58 g/mol
LogP7.20
Rot. Bonds4

About (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

(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 (PubChem CID 58606391) has the molecular formula C26H38F6O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58606391
Molecular FormulaC26H38F6O2
Molecular Weight496.58 g/mol
Exact Mass496.28
IUPAC Name(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
SMILESCC(CCC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H38F6O2/c1-15(8-13-24(34,25(27,28)29)26(30,31)32)19-6-7-20-18-5-4-16-14-17(33)9-11-22(16,2)21(18)10-12-23(19,20)3/h4,15,17-21,33-34H,5-14H2,1-3H3/t15?,17-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyTZKMIYDDTDZWDJ-XYZLAVLCSA-N
XLogP7.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,9S,10R,13R,17R)-17-[(2R)-5-hydroperoxy-5-propan-2-ylhept-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 162940961
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroperoxy-5-propan-2-ylhept-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 102094445
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CCC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C.
What is the InChIKey of (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?
The InChIKey is TZKMIYDDTDZWDJ-XYZLAVLCSA-N. The full InChI is InChI=1S/C26H38F6O2/c1-15(8-13-24(34,25(27,28)29)26(30,31)32)19-6-7-20-18-5-4-16-14-17(33)9-11-22(16,2)21(18)10-12-23(19,20)3/h4,15,17-21,33-34H,5-14H2,1-3H3/t15?,17-,18?,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.58 g/mol, XLogP of 7.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58606391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).