(4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C151H248F4O19 — CID 158985692

IUPAC(4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3CC(F)(F)[C@]12C.COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(F)(F)[C@]12C.C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C26H42F2O2.C26H44O3.C26H42O3.C25H42O4.C24H38F2O3.C24H40O4/c1-16-12-13-24(3)18(14-16)7-8-19-21-10-9-20(17(2)6-11-23(29)30-5)25(21,4)26(27,28)15-22(19)24;2*1-16-12-13-25(3)18(14-16)7-8-19-21-10-9-20(17(2)6-11-24(28)29-5)26(21,4)23(27)15-22(19)25;1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3;1-14(4-9-21(28)29)18-7-8-19-17-6-5-15-12-16(27)10-11-22(15,2)20(17)13-24(25,26)23(18,19)3;1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h16-22H,6-15H2,1-5H3;16-23,27H,6-15H2,1-5H3;16-22H,6-15H2,1-5H3;15-22,26-27H,5-14H2,1-4H3;14-20,27H,4-13H2,1-3H3,(H,28,29);14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20?,21+,22+,24+,25-;16-,17-,18-,19+,20?,21+,22+,23+,25+,26-;16-,17-,18-,19+,20?,21+,22+,25+,26-;15-,16-,17-,18+,19?,20+,21+,22+,24+,25-;14-,15-,16-,17+,18?,19+,20+,22+,23-;14-,15-,16-,17+,18?,19+,20+,21+,23+,24-/m111111/s1
InChIKeyJPNUVNSIBQOAID-FNXXPULTSA-N
MW2443.62 g/mol
LogP33.80
Rot. Bonds24

About (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 158985692) has the molecular formula C151H248F4O19 and a molecular weight of 2443.62 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID158985692
Molecular FormulaC151H248F4O19
Molecular Weight2443.62 g/mol
Exact Mass2441.84
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3CC(F)(F)[C@]12C.COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(F)(F)[C@]12C.C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C26H42F2O2.C26H44O3.C26H42O3.C25H42O4.C24H38F2O3.C24H40O4/c1-16-12-13-24(3)18(14-16)7-8-19-21-10-9-20(17(2)6-11-23(29)30-5)25(21,4)26(27,28)15-22(19)24;2*1-16-12-13-25(3)18(14-16)7-8-19-21-10-9-20(17(2)6-11-24(28)29-5)26(21,4)23(27)15-22(19)25;1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3;1-14(4-9-21(28)29)18-7-8-19-17-6-5-15-12-16(27)10-11-22(15,2)20(17)13-24(25,26)23(18,19)3;1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h16-22H,6-15H2,1-5H3;16-23,27H,6-15H2,1-5H3;16-22H,6-15H2,1-5H3;15-22,26-27H,5-14H2,1-4H3;14-20,27H,4-13H2,1-3H3,(H,28,29);14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20?,21+,22+,24+,25-;16-,17-,18-,19+,20?,21+,22+,23+,25+,26-;16-,17-,18-,19+,20?,21+,22+,25+,26-;15-,16-,17-,18+,19?,20+,21+,22+,24+,25-;14-,15-,16-,17+,18?,19+,20+,22+,23-;14-,15-,16-,17+,18?,19+,20+,21+,23+,24-/m111111/s1
InChIKeyJPNUVNSIBQOAID-FNXXPULTSA-N
XLogP33.80
TPSA318.25 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002443.62
LogP ≤ 533.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(3S,5R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428730
methyl (4S)-4-[(3R,5S,8R,9R,10S,12S,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125036885
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283928
(4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 141204729
(4R)-4-[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-3,12-dihydroxy-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 124907310
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-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 140609403
(4R)-4-[(3R,9S,12S,14S)-3,12-dihydroxy-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 126672053
4-[(3R,12S)-3,12-dihydroxy-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 45358122
4-[(3R,5R,8R,9S,10S,12S,14S)-3,12-dihydroxy-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 162523132
(4S)-4-[(3R,5R,8S,9R,10S,12S,13R,14S,17R)-3,12-dihydroxy-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 51411346
(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17S)-3,12-dihydroxy-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 7000965
4-[(3R,5S,10S,12S,13R,17R)-3,12-dihydroxy-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 59603119

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 158985692) is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3CC(F)(F)[C@]12C.COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(F)(F)[C@]12C.C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is JPNUVNSIBQOAID-FNXXPULTSA-N. The full InChI is InChI=1S/C26H42F2O2.C26H44O3.C26H42O3.C25H42O4.C24H38F2O3.C24H40O4/c1-16-12-13-24(3)18(14-16)7-8-19-21-10-9-20(17(2)6-11-23(29)30-5)25(21,4)26(27,28)15-22(19)24;2*1-16-12-13-25(3)18(14-16)7-8-19-21-10-9-20(17(2)6-11-24(28)29-5)26(21,4)23(27)15-22(19)25;1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3;1-14(4-9-21(28)29)18-7-8-19-17-6-5-15-12-16(27)10-11-22(15,2)20(17)13-24(25,26)23(18,19)3;1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h16-22H,6-15H2,1-5H3;16-23,27H,6-15H2,1-5H3;16-22H,6-15H2,1-5H3;15-22,26-27H,5-14H2,1-4H3;14-20,27H,4-13H2,1-3H3,(H,28,29);14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20?,21+,22+,24+,25-;16-,17-,18-,19+,20?,21+,22+,23+,25+,26-;16-,17-,18-,19+,20?,21+,22+,25+,26-;15-,16-,17-,18+,19?,20+,21+,22+,24+,25-;14-,15-,16-,17+,18?,19+,20+,22+,23-;14-,15-,16-,17+,18?,19+,20+,21+,23+,24-/m111111/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 2443.62 g/mol, XLogP of 33.80, 24 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-12,12-difluoro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 158985692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).