(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol

C32H47F3O4 — CID 176656975

IUPAC(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
SMILESCOc1cc(F)ccc1C(O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@@H]1CC3(F)F
InChIInChI=1S/C32H47F3O4/c1-18(6-5-7-25(36)20-9-8-19(33)16-27(20)39-4)21-10-11-22-28-23(12-14-30(21,22)2)31(3)15-13-26(37)29(38)24(31)17-32(28,34)35/h8-9,16,18,21-26,28-29,36-38H,5-7,10-15,17H2,1-4H3/t18-,21-,22+,23+,24+,25?,26+,28+,29-,30-,31-/m1/s1
InChIKeyKNOGBUFTUZUIDX-FSGRBDQDSA-N
MW552.72 g/mol
LogP6.91
Rot. Bonds7

About (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol

(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol (PubChem CID 176656975) has the molecular formula C32H47F3O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
PubChem CID176656975
Molecular FormulaC32H47F3O4
Molecular Weight552.72 g/mol
Exact Mass552.34
IUPAC Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
SMILESCOc1cc(F)ccc1C(O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@@H]1CC3(F)F
InChIInChI=1S/C32H47F3O4/c1-18(6-5-7-25(36)20-9-8-19(33)16-27(20)39-4)21-10-11-22-28-23(12-14-30(21,22)2)31(3)15-13-26(37)29(38)24(31)17-32(28,34)35/h8-9,16,18,21-26,28-29,36-38H,5-7,10-15,17H2,1-4H3/t18-,21-,22+,23+,24+,25?,26+,28+,29-,30-,31-/m1/s1
InChIKeyKNOGBUFTUZUIDX-FSGRBDQDSA-N
XLogP6.91
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(2,4-difluorophenyl)-6-hydroxyhexan-2-yl]-7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
CID 176657011
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(2,4-difluoro-6-methoxyphenyl)-6-hydroxyhexan-2-yl]-7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
CID 176656946
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
[(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 169089509
(3R,4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-methylphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10458382
4-(3,4,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 14506717
(4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 171926737
methyl 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzoate
CID 67882833
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(8S,9S,10R,13R,14S,17R)-4-[(4-fluorophenyl)methyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 56987143
4-[[(3S,4S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzaldehyde
CID 10097724

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol?
The IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol (CID 176656975) is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol.
What is the SMILES notation for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol?
The canonical SMILES for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol is COc1cc(F)ccc1C(O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@@H]1CC3(F)F.
What is the InChIKey of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol?
The InChIKey is KNOGBUFTUZUIDX-FSGRBDQDSA-N. The full InChI is InChI=1S/C32H47F3O4/c1-18(6-5-7-25(36)20-9-8-19(33)16-27(20)39-4)21-10-11-22-28-23(12-14-30(21,22)2)31(3)15-13-26(37)29(38)24(31)17-32(28,34)35/h8-9,16,18,21-26,28-29,36-38H,5-7,10-15,17H2,1-4H3/t18-,21-,22+,23+,24+,25?,26+,28+,29-,30-,31-/m1/s1.
What are the key properties of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol?
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol has a molecular weight of 552.72 g/mol, XLogP of 6.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol is sourced from PubChem (CID 176656975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).