(8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H42F2O — CID 67070175

IUPAC(8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(F)(F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42F2O/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(30)27(28,29)16-26(19,5)23(20)13-14-25(21,22)4/h15,17-18,20-23H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26+/m1/s1
InChIKeyZAQNJNDBZMNZIA-YYHYYALCSA-N
MW420.63 g/mol
LogP7.84
Rot. Bonds5

About (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 67070175) has the molecular formula C27H42F2O and a molecular weight of 420.63 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID67070175
Molecular FormulaC27H42F2O
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name(8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(F)(F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42F2O/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(30)27(28,29)16-26(19,5)23(20)13-14-25(21,22)4/h15,17-18,20-23H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26+/m1/s1
InChIKeyZAQNJNDBZMNZIA-YYHYYALCSA-N
XLogP7.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159132532
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167995481
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-thione
CID 139922536
(2E,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-(2,2,2-trifluoroethylidene)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11026997
3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143167435
(NE)-N-[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 130324337
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(2R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10251787
(3R,8S,9R,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 131632507
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-chloroheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70694627
(2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15435550
(8R,9R,10R,13R,14R,17S)-17-[(2S)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125031666

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 67070175) is (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(F)(F)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZAQNJNDBZMNZIA-YYHYYALCSA-N. The full InChI is InChI=1S/C27H42F2O/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(30)27(28,29)16-26(19,5)23(20)13-14-25(21,22)4/h15,17-18,20-23H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26+/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 420.63 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67070175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).