(3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol

C28H46F2O2 — CID 176656803

IUPAC(3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol
SMILESC[C@H](CCC(C)(C)O)[C@H]1CCC2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C2(CC2)[C@@H]1CC3(F)F
InChIInChI=1S/C28H46F2O2/c1-17(8-11-24(2,3)32)18-6-7-19-23-20(9-12-25(18,19)4)26(5)13-10-22(31)27(14-15-27)21(26)16-28(23,29)30/h17-23,31-32H,6-16H2,1-5H3/t17-,18-,19?,20+,21-,22+,23+,25-,26-/m1/s1
InChIKeyXILKXMWVXRLIKK-YEWBBOTCSA-N
MW452.67 g/mol
LogP6.83
Rot. Bonds4

About (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol

(3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol (PubChem CID 176656803) has the molecular formula C28H46F2O2 and a molecular weight of 452.67 g/mol. Its IUPAC name is (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol.

Molecular Properties

Compound Name(3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol
PubChem CID176656803
Molecular FormulaC28H46F2O2
Molecular Weight452.67 g/mol
Exact Mass452.35
IUPAC Name(3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol
SMILESC[C@H](CCC(C)(C)O)[C@H]1CCC2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C2(CC2)[C@@H]1CC3(F)F
InChIInChI=1S/C28H46F2O2/c1-17(8-11-24(2,3)32)18-6-7-19-23-20(9-12-25(18,19)4)26(5)13-10-22(31)27(14-15-27)21(26)16-28(23,29)30/h17-23,31-32H,6-16H2,1-5H3/t17-,18-,19?,20+,21-,22+,23+,25-,26-/m1/s1
InChIKeyXILKXMWVXRLIKK-YEWBBOTCSA-N
XLogP6.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol with MolForge

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Related Compounds

[(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
17-(5-hydroxy-5-methylhexan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 78091681
(3R,5S,10S,13R,17R)-3-(fluoromethyl)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89434221
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451625
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-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 89434227
(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509104
(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
(5R)-5-[(3R,3aR,5aR,6S,7S,9aR,9bS)-7-[(2S)-2-hydroxybutyl]-3a,6-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-methylhexan-2-ol
CID 170254706
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-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-3-ol
CID 176746853
methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126641286
(5R)-2-methyl-5-[(3S,10R,13R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-ol
CID 144728592
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451615

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol?
The IUPAC name of (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol (CID 176656803) is (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol.
What is the SMILES notation for (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol?
The canonical SMILES for (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol is C[C@H](CCC(C)(C)O)[C@H]1CCC2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C2(CC2)[C@@H]1CC3(F)F.
What is the InChIKey of (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol?
The InChIKey is XILKXMWVXRLIKK-YEWBBOTCSA-N. The full InChI is InChI=1S/C28H46F2O2/c1-17(8-11-24(2,3)32)18-6-7-19-23-20(9-12-25(18,19)4)26(5)13-10-22(31)27(14-15-27)21(26)16-28(23,29)30/h17-23,31-32H,6-16H2,1-5H3/t17-,18-,19?,20+,21-,22+,23+,25-,26-/m1/s1.
What are the key properties of (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol?
(3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol has a molecular weight of 452.67 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol is sourced from PubChem (CID 176656803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).