lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride

C197H290AlCl2LiMnN4O25 — CID 158225783

IUPAClithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
SMILESCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(C)[C@H](N)C(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(C)[C@H](N)C(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](O)[C@H]1CCC2C3CCC4=CC(O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](O)[C@H]1CCC2C3CCC4=CC(O)CC[C@]4(C)C3CC[C@@]21C.Cl.Cl.O=[Mn]=O.[AlH3].[H-].[Li+]
InChIInChI=1S/C41H51NO5.2C26H41NO3.2C21H34O2.C21H32O2.C21H30O2.C20H21NO4.Al.2ClH.Li.Mn.2O.4H/c1-24(2)37(42-39(45)46-23-33-30-12-8-6-10-28(30)29-11-7-9-13-31(29)33)38(44)47-25(3)34-16-17-35-32-15-14-26-22-27(43)18-20-40(26,4)36(32)19-21-41(34,35)5;2*1-15(2)23(27)24(29)30-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5;4*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;;;;;;;;;;;/h6-13,22,24-25,32-37H,14-21,23H2,1-5H3,(H,42,45);2*14-16,19-23H,6-13,27H2,1-5H3;2*12-13,15-19,22-23H,4-11H2,1-3H3;12-13,16-19,22H,4-11H2,1-3H3;12,16-19H,4-11H2,1-3H3;3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);;2*1H;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;-1/t25-,32?,34+,35?,36?,37-,40-,41+;2*16-,19?,20+,21?,22?,23-,25-,26+;2*13-,15?,16?,17+,18?,19?,20-,21+;13-,16?,17+,18?,19?,20-,21+;16?,17-,18?,19?,20+,21-;18-;;;;;;;;;;;/m00000010.........../s1
InChIKeyZJLGACQCWLOJIH-UFLIIBQOSA-N
MW3274.26 g/mol
LogP36.75
Rot. Bonds24

About lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride

lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride (PubChem CID 158225783) has the molecular formula C197H290AlCl2LiMnN4O25 and a molecular weight of 3274.26 g/mol. Its IUPAC name is lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride.

Molecular Properties

Compound Namelithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
PubChem CID158225783
Molecular FormulaC197H290AlCl2LiMnN4O25
Molecular Weight3274.26 g/mol
Exact Mass3271.03
IUPAC Namelithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
SMILESCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(C)[C@H](N)C(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(C)[C@H](N)C(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](O)[C@H]1CCC2C3CCC4=CC(O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](O)[C@H]1CCC2C3CCC4=CC(O)CC[C@]4(C)C3CC[C@@]21C.Cl.Cl.O=[Mn]=O.[AlH3].[H-].[Li+]
InChIInChI=1S/C41H51NO5.2C26H41NO3.2C21H34O2.C21H32O2.C21H30O2.C20H21NO4.Al.2ClH.Li.Mn.2O.4H/c1-24(2)37(42-39(45)46-23-33-30-12-8-6-10-28(30)29-11-7-9-13-31(29)33)38(44)47-25(3)34-16-17-35-32-15-14-26-22-27(43)18-20-40(26,4)36(32)19-21-41(34,35)5;2*1-15(2)23(27)24(29)30-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5;4*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;;;;;;;;;;;/h6-13,22,24-25,32-37H,14-21,23H2,1-5H3,(H,42,45);2*14-16,19-23H,6-13,27H2,1-5H3;2*12-13,15-19,22-23H,4-11H2,1-3H3;12-13,16-19,22H,4-11H2,1-3H3;12,16-19H,4-11H2,1-3H3;3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);;2*1H;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;-1/t25-,32?,34+,35?,36?,37-,40-,41+;2*16-,19?,20+,21?,22?,23-,25-,26+;2*13-,15?,16?,17+,18?,19?,20-,21+;13-,16?,17+,18?,19?,20-,21+;16?,17-,18?,19?,20+,21-;18-;;;;;;;;;;;/m00000010.........../s1
InChIKeyZJLGACQCWLOJIH-UFLIIBQOSA-N
XLogP36.75
TPSA482.61 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003274.26
LogP ≤ 536.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride with MolForge

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Related Compounds

1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 143857908
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
[(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 58483147
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
[(1S)-1-[(10S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] hypofluorite
CID 142402795
CID 172983162
CID 172983162
[(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 58483127
(2S)-2-[[2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 97046392
2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 135639731

Frequently Asked Questions

What is the IUPAC name of lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
The IUPAC name of lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride (CID 158225783) is lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride.
What is the SMILES notation for lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
The canonical SMILES for lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride is CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(C)[C@H](N)C(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(C)[C@H](N)C(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](O)[C@H]1CCC2C3CCC4=CC(O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](O)[C@H]1CCC2C3CCC4=CC(O)CC[C@]4(C)C3CC[C@@]21C.Cl.Cl.O=[Mn]=O.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
The InChIKey is ZJLGACQCWLOJIH-UFLIIBQOSA-N. The full InChI is InChI=1S/C41H51NO5.2C26H41NO3.2C21H34O2.C21H32O2.C21H30O2.C20H21NO4.Al.2ClH.Li.Mn.2O.4H/c1-24(2)37(42-39(45)46-23-33-30-12-8-6-10-28(30)29-11-7-9-13-31(29)33)38(44)47-25(3)34-16-17-35-32-15-14-26-22-27(43)18-20-40(26,4)36(32)19-21-41(34,35)5;2*1-15(2)23(27)24(29)30-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5;4*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;;;;;;;;;;;/h6-13,22,24-25,32-37H,14-21,23H2,1-5H3,(H,42,45);2*14-16,19-23H,6-13,27H2,1-5H3;2*12-13,15-19,22-23H,4-11H2,1-3H3;12-13,16-19,22H,4-11H2,1-3H3;12,16-19H,4-11H2,1-3H3;3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);;2*1H;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;-1/t25-,32?,34+,35?,36?,37-,40-,41+;2*16-,19?,20+,21?,22?,23-,25-,26+;2*13-,15?,16?,17+,18?,19?,20-,21+;13-,16?,17+,18?,19?,20-,21+;16?,17-,18?,19?,20+,21-;18-;;;;;;;;;;;/m00000010.........../s1.
What are the key properties of lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride has a molecular weight of 3274.26 g/mol, XLogP of 36.75, 24 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride is sourced from PubChem (CID 158225783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).