(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

C27H40F6O — CID 88638605

IUPAC(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
SMILESC[C@H](CCCC(F)(C(F)F)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/C27H40F6O/c1-16(5-4-12-26(30,23(28)29)27(31,32)33)20-8-9-21-19-7-6-17-15-18(34)10-13-24(17,2)22(19)11-14-25(20,21)3/h6,16,18-23,34H,4-5,7-15H2,1-3H3/t16-,18+,19+,20-,21+,22+,24+,25-,26?/m1/s1
InChIKeyUVQTZWZNKYZNTR-OWDKWSPISA-N
MW494.60 g/mol
LogP8.27
Rot. Bonds6

About (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

(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 (PubChem CID 88638605) has the molecular formula C27H40F6O and a molecular weight of 494.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88638605
Molecular FormulaC27H40F6O
Molecular Weight494.60 g/mol
Exact Mass494.30
IUPAC Name(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
SMILESC[C@H](CCCC(F)(C(F)F)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/C27H40F6O/c1-16(5-4-12-26(30,23(28)29)27(31,32)33)20-8-9-21-19-7-6-17-15-18(34)10-13-24(17,2)22(19)11-14-25(20,21)3/h6,16,18-23,34H,4-5,7-15H2,1-3H3/t16-,18+,19+,20-,21+,22+,24+,25-,26?/m1/s1
InChIKeyUVQTZWZNKYZNTR-OWDKWSPISA-N
XLogP8.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 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,8S,13R)-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 171817101
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,8R,9S,10R,13R,14S,17R)-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 7059635
(3S,8R,9R,10R,13S,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 638019
(3S,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 142983773
(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
(3S,8R,9R,10R,13R,14S,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 11869366
(8S,9S,10R,13R,14S,17R)-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 11025495
americium;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-heptan-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 175736360
azane;(3S,8S,9S,10R,13R,14S,17R)-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 67184046

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCCC(F)(C(F)F)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)-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?
The InChIKey is UVQTZWZNKYZNTR-OWDKWSPISA-N. The full InChI is InChI=1S/C27H40F6O/c1-16(5-4-12-26(30,23(28)29)27(31,32)33)20-8-9-21-19-7-6-17-15-18(34)10-13-24(17,2)22(19)11-14-25(20,21)3/h6,16,18-23,34H,4-5,7-15H2,1-3H3/t16-,18+,19+,20-,21+,22+,24+,25-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.60 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88638605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).