(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

C31H44F4O3 — CID 176657011

IUPAC(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
SMILESC[C@H](CCCC(O)c1ccc(F)cc1F)[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/C31H44F4O3/c1-17(5-4-6-25(36)19-8-7-18(32)15-24(19)33)20-9-10-21-27-22(11-13-29(20,21)2)30(3)14-12-26(37)28(38)23(30)16-31(27,34)35/h7-8,15,17,20-23,25-28,36-38H,4-6,9-14,16H2,1-3H3/t17-,20-,21+,22+,23+,25?,26+,27+,28-,29-,30-/m1/s1
InChIKeyRGJZLYYEUWEWTR-LSFNKVBPSA-N
MW540.68 g/mol
LogP7.04
Rot. Bonds6

About (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

(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 (PubChem CID 176657011) has the molecular formula C31H44F4O3 and a molecular weight of 540.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176657011
Molecular FormulaC31H44F4O3
Molecular Weight540.68 g/mol
Exact Mass540.32
IUPAC Name(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
SMILESC[C@H](CCCC(O)c1ccc(F)cc1F)[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/C31H44F4O3/c1-17(5-4-6-25(36)19-8-7-18(32)15-24(19)33)20-9-10-21-27-22(11-13-29(20,21)2)30(3)14-12-26(37)28(38)23(30)16-31(27,34)35/h7-8,15,17,20-23,25-28,36-38H,4-6,9-14,16H2,1-3H3/t17-,20-,21+,22+,23+,25?,26+,27+,28-,29-,30-/m1/s1
InChIKeyRGJZLYYEUWEWTR-LSFNKVBPSA-N
XLogP7.04
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 172549717
(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,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-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-7-one
CID 169103282
1-(2,4-difluorophenyl)-3-(dimethylamino)propan-1-ol
CID 83810140
(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
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
(6S,8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 170325696
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
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCCC(O)c1ccc(F)cc1F)[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)-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?
The InChIKey is RGJZLYYEUWEWTR-LSFNKVBPSA-N. The full InChI is InChI=1S/C31H44F4O3/c1-17(5-4-6-25(36)19-8-7-18(32)15-24(19)33)20-9-10-21-27-22(11-13-29(20,21)2)30(3)14-12-26(37)28(38)23(30)16-31(27,34)35/h7-8,15,17,20-23,25-28,36-38H,4-6,9-14,16H2,1-3H3/t17-,20-,21+,22+,23+,25?,26+,27+,28-,29-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.68 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176657011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).