(8S,9S,10R,13R,14S,17R)-2,6-difluoro-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

C27H42F2O — CID 67069988

IUPAC(8S,9S,10R,13R,14S,17R)-2,6-difluoro-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)C4=CC(=O)C(F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42F2O/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(28)22-14-25(30)24(29)15-27(22,5)21(18)11-12-26(19,20)4/h14,16-21,23-24H,6-13,15H2,1-5H3/t17-,18+,19-,20+,21+,23?,24?,26-,27-/m1/s1
InChIKeyBHOJCFWQWFXFQU-SSYGNCNVSA-N
MW420.63 g/mol
LogP7.49
Rot. Bonds5

About (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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

(8S,9S,10R,13R,14S,17R)-2,6-difluoro-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 (PubChem CID 67069988) has the molecular formula C27H42F2O and a molecular weight of 420.63 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-2,6-difluoro-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
PubChem CID67069988
Molecular FormulaC27H42F2O
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name(8S,9S,10R,13R,14S,17R)-2,6-difluoro-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)C4=CC(=O)C(F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42F2O/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(28)22-14-25(30)24(29)15-27(22,5)21(18)11-12-26(19,20)4/h14,16-21,23-24H,6-13,15H2,1-5H3/t17-,18+,19-,20+,21+,23?,24?,26-,27-/m1/s1
InChIKeyBHOJCFWQWFXFQU-SSYGNCNVSA-N
XLogP7.49
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 ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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 with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 22296559
(1S,2R,11R,12S,15R,16R)-9-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,7.012,16]octadec-6-en-5-one
CID 156748541
(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
(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
(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 90435765
(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
(2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-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 14034460
(6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 67595115
(6R,8S,9S,10R,13R,14S,17R)-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]phenanthren-6-ol
CID 131875452
(1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
CID 14776866
(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-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]phenanthrene
CID 10971139

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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 67069988) is (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)C4=CC(=O)C(F)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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?
The InChIKey is BHOJCFWQWFXFQU-SSYGNCNVSA-N. The full InChI is InChI=1S/C27H42F2O/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(28)22-14-25(30)24(29)15-27(22,5)21(18)11-12-26(19,20)4/h14,16-21,23-24H,6-13,15H2,1-5H3/t17-,18+,19-,20+,21+,23?,24?,26-,27-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-2,6-difluoro-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?
(8S,9S,10R,13R,14S,17R)-2,6-difluoro-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 has a molecular weight of 420.63 g/mol, XLogP of 7.49, 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)-2,6-difluoro-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 is sourced from PubChem (CID 67069988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).