(5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C107H176O14 — CID 159000468

IUPAC(5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC[C@@H](C)C1CCC2C3C(O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CCOC(=O)C(C)C[C@@H](C)C1CCC2C3C(O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC[C@@H](C)C1CCC2C3C(O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC[C@H]1C(O)C2C3CCC([C@H](C)CC(C(=O)O)C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C[C@@H]12
InChIInChI=1S/C29H48O4.C27H42O6.C26H44O2.C25H42O2/c1-7-20-24-16-19(30)11-13-29(24,6)23-12-14-28(5)21(9-10-22(28)25(23)26(20)31)17(3)15-18(4)27(32)33-8-2;1-5-16-21-13-15(28)8-10-27(21,4)20-9-11-26(3)18(6-7-19(26)22(20)23(16)29)14(2)12-17(24(30)31)25(32)33;1-6-8-16(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-17(27)15-22(26)18(7-2)24(23)28;1-6-15(3)18-8-9-19-22-20(11-13-24(18,19)4)25(5)12-10-16(26)14-21(25)17(7-2)23(22)27/h17-18,20-26,31H,7-16H2,1-6H3;14,16-23,29H,5-13H2,1-4H3,(H,30,31)(H,32,33);16,18-24,28H,6-15H2,1-5H3;15,17-23,27H,6-14H2,1-5H3/t17-,18?,20-,21?,22?,23?,24+,25?,26?,28-,29-;14-,16-,18?,19?,20?,21+,22?,23?,26-,27-;16-,18-,19?,20?,21?,22+,23?,24?,25-,26-;15-,17-,18?,19?,20?,21+,22?,23?,24-,25-/m1111/s1
InChIKeyJRGYEGSFPKVZKB-NNSHLZBFSA-N
MW1686.57 g/mol
LogP22.80
Rot. Bonds19

About (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 159000468) has the molecular formula C107H176O14 and a molecular weight of 1686.57 g/mol. Its IUPAC name is (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID159000468
Molecular FormulaC107H176O14
Molecular Weight1686.57 g/mol
Exact Mass1685.31
IUPAC Name(5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC[C@@H](C)C1CCC2C3C(O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CCOC(=O)C(C)C[C@@H](C)C1CCC2C3C(O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC[C@@H](C)C1CCC2C3C(O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC[C@H]1C(O)C2C3CCC([C@H](C)CC(C(=O)O)C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C[C@@H]12
InChIInChI=1S/C29H48O4.C27H42O6.C26H44O2.C25H42O2/c1-7-20-24-16-19(30)11-13-29(24,6)23-12-14-28(5)21(9-10-22(28)25(23)26(20)31)17(3)15-18(4)27(32)33-8-2;1-5-16-21-13-15(28)8-10-27(21,4)20-9-11-26(3)18(6-7-19(26)22(20)23(16)29)14(2)12-17(24(30)31)25(32)33;1-6-8-16(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-17(27)15-22(26)18(7-2)24(23)28;1-6-15(3)18-8-9-19-22-20(11-13-24(18,19)4)25(5)12-10-16(26)14-21(25)17(7-2)23(22)27/h17-18,20-26,31H,7-16H2,1-6H3;14,16-23,29H,5-13H2,1-4H3,(H,30,31)(H,32,33);16,18-24,28H,6-15H2,1-5H3;15,17-23,27H,6-14H2,1-5H3/t17-,18?,20-,21?,22?,23?,24+,25?,26?,28-,29-;14-,16-,18?,19?,20?,21+,22?,23?,26-,27-;16-,18-,19?,20?,21?,22+,23?,24?,25-,26-;15-,17-,18?,19?,20?,21+,22?,23?,24-,25-/m1111/s1
InChIKeyJRGYEGSFPKVZKB-NNSHLZBFSA-N
XLogP22.80
TPSA250.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.57
LogP ≤ 522.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 142518276
dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 158563888
methyl (4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-7-acetyloxy-6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145177700
ethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-3,7-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 158117572
ethyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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 11396723
(6R)-6-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 5284285
(3S,5S,6R,7R,10S,13R,17R)-17-[(2R)-butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130196889
(6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 139498138
(6R)-6-[(3R,5S,6R,7R,10S,17R)-6-ethyl-3,7-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]heptanoic acid
CID 118549200
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-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 121428866
(4R)-4-[(6R,7R,10S,13R)-6-ethyl-3,7-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 25217836
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-3,7-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 129126625

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 159000468) is (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CCC[C@@H](C)C1CCC2C3C(O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CCOC(=O)C(C)C[C@@H](C)C1CCC2C3C(O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC[C@@H](C)C1CCC2C3C(O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC[C@H]1C(O)C2C3CCC([C@H](C)CC(C(=O)O)C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C[C@@H]12.
What is the InChIKey of (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JRGYEGSFPKVZKB-NNSHLZBFSA-N. The full InChI is InChI=1S/C29H48O4.C27H42O6.C26H44O2.C25H42O2/c1-7-20-24-16-19(30)11-13-29(24,6)23-12-14-28(5)21(9-10-22(28)25(23)26(20)31)17(3)15-18(4)27(32)33-8-2;1-5-16-21-13-15(28)8-10-27(21,4)20-9-11-26(3)18(6-7-19(26)22(20)23(16)29)14(2)12-17(24(30)31)25(32)33;1-6-8-16(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-17(27)15-22(26)18(7-2)24(23)28;1-6-15(3)18-8-9-19-22-20(11-13-24(18,19)4)25(5)12-10-16(26)14-21(25)17(7-2)23(22)27/h17-18,20-26,31H,7-16H2,1-6H3;14,16-23,29H,5-13H2,1-4H3,(H,30,31)(H,32,33);16,18-24,28H,6-15H2,1-5H3;15,17-23,27H,6-14H2,1-5H3/t17-,18?,20-,21?,22?,23?,24+,25?,26?,28-,29-;14-,16-,18?,19?,20?,21+,22?,23?,26-,27-;16-,18-,19?,20?,21?,22+,23?,24?,25-,26-;15-,17-,18?,19?,20?,21+,22?,23?,24-,25-/m1111/s1.
What are the key properties of (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 1686.57 g/mol, XLogP of 22.80, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 159000468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).