(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane

C144H241N5O21S4 — CID 161011701

IUPAC(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane
SMILESCC(=O)CNC(=O)CC[C@@H](C)[C@H]1CCC2C3C(=O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.CC(=O)CNC(=O)[C@@H](C)C[C@@H](C)[C@H]1CCC2C3C(=O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC(=O)NCC(C)=O)[C@@]2(C)CC[C@@H](O)CC12.CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](C)C(=O)NCC(C)=O)[C@@]2(C)CC[C@@H](O)CC12.CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](C)C(=O)NCCS(C)(=O)=O)[C@@]2(C)CC[C@@H](O)CC12.S.S.S
InChIInChI=1S/C30H51NO5S.C30H49NO4.C29H47NO4.C28H45NO4.C27H43NO4.3H2S/c1-7-21-25-17-20(32)10-12-30(25,5)24-11-13-29(4)22(8-9-23(29)26(24)27(21)33)18(2)16-19(3)28(34)31-14-15-37(6,35)36;1-7-21-25-15-20(33)10-12-30(25,6)24-11-13-29(5)22(8-9-23(29)26(24)27(21)34)17(2)14-18(3)28(35)31-16-19(4)32;1-6-20-24-15-19(32)11-13-29(24,5)23-12-14-28(4)21(8-9-22(28)26(23)27(20)34)17(2)7-10-25(33)30-16-18(3)31;1-16(12-17(2)26(33)29-15-18(3)30)21-6-7-22-25-23(9-11-28(21,22)5)27(4)10-8-20(31)13-19(27)14-24(25)32;1-16(5-8-24(32)28-15-17(2)29)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(30)13-18(26)14-23(25)31;;;/h18-26,32H,7-17H2,1-6H3,(H,31,34);17-18,20-26,33H,7-16H2,1-6H3,(H,31,35);17,19-24,26,32H,6-16H2,1-5H3,(H,30,33);16-17,19-23,25,31H,6-15H2,1-5H3,(H,29,33);16,18-22,25,30H,5-15H2,1-4H3,(H,28,32);3*1H2/t18-,19+,20-,21-,22-,23?,24?,25?,26?,29-,30-;17-,18+,20-,21-,22-,23?,24?,25?,26?,29-,30-;17-,19-,20-,21-,22?,23?,24?,26?,28-,29-;16-,17+,19?,20-,21-,22?,23?,25?,27+,28-;16-,18?,19-,20-,21?,22?,25?,26+,27-;;;/m11111.../s1
InChIKeyTXEXYJZTDZKLFC-ZKCHWJEISA-N
MW2506.79 g/mol
LogP23.97
Rot. Bonds34

About (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane

(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane (PubChem CID 161011701) has the molecular formula C144H241N5O21S4 and a molecular weight of 2506.79 g/mol. Its IUPAC name is (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane.

Molecular Properties

Compound Name(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane
PubChem CID161011701
Molecular FormulaC144H241N5O21S4
Molecular Weight2506.79 g/mol
Exact Mass2504.68
IUPAC Name(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane
SMILESCC(=O)CNC(=O)CC[C@@H](C)[C@H]1CCC2C3C(=O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.CC(=O)CNC(=O)[C@@H](C)C[C@@H](C)[C@H]1CCC2C3C(=O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC(=O)NCC(C)=O)[C@@]2(C)CC[C@@H](O)CC12.CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](C)C(=O)NCC(C)=O)[C@@]2(C)CC[C@@H](O)CC12.CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](C)C(=O)NCCS(C)(=O)=O)[C@@]2(C)CC[C@@H](O)CC12.S.S.S
InChIInChI=1S/C30H51NO5S.C30H49NO4.C29H47NO4.C28H45NO4.C27H43NO4.3H2S/c1-7-21-25-17-20(32)10-12-30(25,5)24-11-13-29(4)22(8-9-23(29)26(24)27(21)33)18(2)16-19(3)28(34)31-14-15-37(6,35)36;1-7-21-25-15-20(33)10-12-30(25,6)24-11-13-29(5)22(8-9-23(29)26(24)27(21)34)17(2)14-18(3)28(35)31-16-19(4)32;1-6-20-24-15-19(32)11-13-29(24,5)23-12-14-28(4)21(8-9-22(28)26(23)27(20)34)17(2)7-10-25(33)30-16-18(3)31;1-16(12-17(2)26(33)29-15-18(3)30)21-6-7-22-25-23(9-11-28(21,22)5)27(4)10-8-20(31)13-19(27)14-24(25)32;1-16(5-8-24(32)28-15-17(2)29)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(30)13-18(26)14-23(25)31;;;/h18-26,32H,7-17H2,1-6H3,(H,31,34);17-18,20-26,33H,7-16H2,1-6H3,(H,31,35);17,19-24,26,32H,6-16H2,1-5H3,(H,30,33);16-17,19-23,25,31H,6-15H2,1-5H3,(H,29,33);16,18-22,25,30H,5-15H2,1-4H3,(H,28,32);3*1H2/t18-,19+,20-,21-,22-,23?,24?,25?,26?,29-,30-;17-,18+,20-,21-,22-,23?,24?,25?,26?,29-,30-;17-,19-,20-,21-,22?,23?,24?,26?,28-,29-;16-,17+,19?,20-,21-,22?,23?,25?,27+,28-;16-,18?,19-,20-,21?,22?,25?,26+,27-;;;/m11111.../s1
InChIKeyTXEXYJZTDZKLFC-ZKCHWJEISA-N
XLogP23.97
TPSA434.42 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002506.79
LogP ≤ 523.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane with MolForge

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Related Compounds

(4R)-4-[(3R,5S,6R,8S,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,8R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,8R,10S,13R,17R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 158320065
(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 90295437
(4R)-4-[(3R,5S,6R,8S,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,8R,10S,13R,17R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 158606117
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
methyl (4R)-4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 144967382
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138656276
sodium (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141476543
(4R)-4-[(3R,5S,8R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70811291
4-[(10S,13R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154790155
4-[(5S,8R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130235978
2-[[(4R)-4-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 54416610
2-[[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 87272141

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane?
The IUPAC name of (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane (CID 161011701) is (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane.
What is the SMILES notation for (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane?
The canonical SMILES for (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane is CC(=O)CNC(=O)CC[C@@H](C)[C@H]1CCC2C3C(=O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.CC(=O)CNC(=O)[C@@H](C)C[C@@H](C)[C@H]1CCC2C3C(=O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC(=O)NCC(C)=O)[C@@]2(C)CC[C@@H](O)CC12.CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](C)C(=O)NCC(C)=O)[C@@]2(C)CC[C@@H](O)CC12.CC[C@H]1C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](C)C(=O)NCCS(C)(=O)=O)[C@@]2(C)CC[C@@H](O)CC12.S.S.S.
What is the InChIKey of (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane?
The InChIKey is TXEXYJZTDZKLFC-ZKCHWJEISA-N. The full InChI is InChI=1S/C30H51NO5S.C30H49NO4.C29H47NO4.C28H45NO4.C27H43NO4.3H2S/c1-7-21-25-17-20(32)10-12-30(25,5)24-11-13-29(4)22(8-9-23(29)26(24)27(21)33)18(2)16-19(3)28(34)31-14-15-37(6,35)36;1-7-21-25-15-20(33)10-12-30(25,6)24-11-13-29(5)22(8-9-23(29)26(24)27(21)34)17(2)14-18(3)28(35)31-16-19(4)32;1-6-20-24-15-19(32)11-13-29(24,5)23-12-14-28(4)21(8-9-22(28)26(23)27(20)34)17(2)7-10-25(33)30-16-18(3)31;1-16(12-17(2)26(33)29-15-18(3)30)21-6-7-22-25-23(9-11-28(21,22)5)27(4)10-8-20(31)13-19(27)14-24(25)32;1-16(5-8-24(32)28-15-17(2)29)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(30)13-18(26)14-23(25)31;;;/h18-26,32H,7-17H2,1-6H3,(H,31,34);17-18,20-26,33H,7-16H2,1-6H3,(H,31,35);17,19-24,26,32H,6-16H2,1-5H3,(H,30,33);16-17,19-23,25,31H,6-15H2,1-5H3,(H,29,33);16,18-22,25,30H,5-15H2,1-4H3,(H,28,32);3*1H2/t18-,19+,20-,21-,22-,23?,24?,25?,26?,29-,30-;17-,18+,20-,21-,22-,23?,24?,25?,26?,29-,30-;17-,19-,20-,21-,22?,23?,24?,26?,28-,29-;16-,17+,19?,20-,21-,22?,23?,25?,27+,28-;16-,18?,19-,20-,21?,22?,25?,26+,27-;;;/m11111.../s1.
What are the key properties of (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane?
(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane has a molecular weight of 2506.79 g/mol, XLogP of 23.97, 34 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-methylsulfonylethyl)pentanamide;(2S,4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;(2S,4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(2-oxopropyl)pentanamide;(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide;sulfane is sourced from PubChem (CID 161011701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).