[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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

C245H424N10O45 — CID 167626630

IUPAC[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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
SMILESCCOC(=O)ON=C(N)CC[C@@H](C)[C@H]1CCC2C3C(OCOC)[C@H](CC)[C@@H]4C[C@H](C)CC[C@]4(C)C3C[C@H](OCOC)[C@@]21C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC#N)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](OCOC)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(N)=NO)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(N)=O)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12
InChIInChI=1S/C34H60N2O7.C33H58O8.C32H54N2O6.C31H56N2O5.C31H55NO5.C31H53NO4.C27H44N2O5.C26H44O5/c1-9-23-26-17-21(3)15-16-33(26,5)27-18-28(41-19-38-7)34(6)24(12-13-25(34)30(27)31(23)42-20-39-8)22(4)11-14-29(35)36-43-32(37)40-10-2;1-9-23-26-16-22(39-18-35-5)14-15-32(26,3)27-17-28(40-19-36-6)33(4)24(21(2)10-13-29(34)38-8)11-12-25(33)30(27)31(23)41-20-37-7;1-8-21-24-15-19(2)13-14-31(24,4)25-16-26(38-17-36-6)32(5)22(20(3)9-12-27-33-30(35)40-34-27)10-11-23(32)28(25)29(21)39-18-37-7;1-8-21-24-15-19(2)13-14-30(24,4)25-16-26(37-17-35-6)31(5)22(20(3)9-12-27(32)33-34)10-11-23(31)28(25)29(21)38-18-36-7;1-8-21-24-15-19(2)13-14-30(24,4)25-16-26(36-17-34-6)31(5)22(20(3)9-12-27(32)33)10-11-23(31)28(25)29(21)37-18-35-7;1-8-22-25-16-20(2)13-14-30(25,4)26-17-27(35-18-33-6)31(5)23(21(3)10-9-15-32)11-12-24(31)28(26)29(22)36-19-34-7;1-5-16-19-12-15(30)10-11-26(19,3)20-13-21(31)27(4)17(7-8-18(27)23(20)24(16)32)14(2)6-9-22-28-25(33)34-29-22;1-5-16-19-12-15(27)10-11-25(19,3)20-13-21(28)26(4)17(14(2)6-9-22(29)30)7-8-18(26)23(20)24(16)31/h21-28,30-31H,9-20H2,1-8H3,(H2,35,36);21-28,30-31H,9-20H2,1-8H3;19-26,28-29H,8-18H2,1-7H3,(H,33,34,35);19-26,28-29,34H,8-18H2,1-7H3,(H2,32,33);19-26,28-29H,8-18H2,1-7H3,(H2,32,33);20-29H,8-14,16-19H2,1-7H3;14-21,23-24,30-32H,5-13H2,1-4H3,(H,28,29,33);14-21,23-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/t21-,22-,23-,24-,25?,26+,27?,28+,30?,31?,33+,34-;21-,22-,23-,24-,25?,26+,27?,28+,30?,31?,32+,33-;19-,20-,21-,22-,23?,24+,25?,26+,28?,29?,31+,32-;2*19-,20-,21-,22-,23?,24+,25?,26+,28?,29?,30+,31-;20-,21-,22-,23-,24?,25+,26?,27+,28?,29?,30+,31-;14-,15-,16-,17-,18?,19+,20?,21+,23?,24?,26+,27-;14-,15-,16-,17-,18?,19+,20?,21+,23?,24?,25+,26-/m11111111/s1
InChIKeyNERQVTUJWFXFJS-QTFHTFKSSA-N
MW4230.11 g/mol
LogP46.06
Rot. Bonds80

About [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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

[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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 (PubChem CID 167626630) has the molecular formula C245H424N10O45 and a molecular weight of 4230.11 g/mol. Its IUPAC name is [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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.

Molecular Properties

Compound Name[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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
PubChem CID167626630
Molecular FormulaC245H424N10O45
Molecular Weight4230.11 g/mol
Exact Mass4227.12
IUPAC Name[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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
SMILESCCOC(=O)ON=C(N)CC[C@@H](C)[C@H]1CCC2C3C(OCOC)[C@H](CC)[C@@H]4C[C@H](C)CC[C@]4(C)C3C[C@H](OCOC)[C@@]21C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC#N)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](OCOC)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(N)=NO)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(N)=O)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12
InChIInChI=1S/C34H60N2O7.C33H58O8.C32H54N2O6.C31H56N2O5.C31H55NO5.C31H53NO4.C27H44N2O5.C26H44O5/c1-9-23-26-17-21(3)15-16-33(26,5)27-18-28(41-19-38-7)34(6)24(12-13-25(34)30(27)31(23)42-20-39-8)22(4)11-14-29(35)36-43-32(37)40-10-2;1-9-23-26-16-22(39-18-35-5)14-15-32(26,3)27-17-28(40-19-36-6)33(4)24(21(2)10-13-29(34)38-8)11-12-25(33)30(27)31(23)41-20-37-7;1-8-21-24-15-19(2)13-14-31(24,4)25-16-26(38-17-36-6)32(5)22(20(3)9-12-27-33-30(35)40-34-27)10-11-23(32)28(25)29(21)39-18-37-7;1-8-21-24-15-19(2)13-14-30(24,4)25-16-26(37-17-35-6)31(5)22(20(3)9-12-27(32)33-34)10-11-23(31)28(25)29(21)38-18-36-7;1-8-21-24-15-19(2)13-14-30(24,4)25-16-26(36-17-34-6)31(5)22(20(3)9-12-27(32)33)10-11-23(31)28(25)29(21)37-18-35-7;1-8-22-25-16-20(2)13-14-30(25,4)26-17-27(35-18-33-6)31(5)23(21(3)10-9-15-32)11-12-24(31)28(26)29(22)36-19-34-7;1-5-16-19-12-15(30)10-11-26(19,3)20-13-21(31)27(4)17(7-8-18(27)23(20)24(16)32)14(2)6-9-22-28-25(33)34-29-22;1-5-16-19-12-15(27)10-11-25(19,3)20-13-21(28)26(4)17(14(2)6-9-22(29)30)7-8-18(26)23(20)24(16)31/h21-28,30-31H,9-20H2,1-8H3,(H2,35,36);21-28,30-31H,9-20H2,1-8H3;19-26,28-29H,8-18H2,1-7H3,(H,33,34,35);19-26,28-29,34H,8-18H2,1-7H3,(H2,32,33);19-26,28-29H,8-18H2,1-7H3,(H2,32,33);20-29H,8-14,16-19H2,1-7H3;14-21,23-24,30-32H,5-13H2,1-4H3,(H,28,29,33);14-21,23-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/t21-,22-,23-,24-,25?,26+,27?,28+,30?,31?,33+,34-;21-,22-,23-,24-,25?,26+,27?,28+,30?,31?,32+,33-;19-,20-,21-,22-,23?,24+,25?,26+,28?,29?,31+,32-;2*19-,20-,21-,22-,23?,24+,25?,26+,28?,29?,30+,31-;20-,21-,22-,23-,24?,25+,26?,27+,28?,29?,30+,31-;14-,15-,16-,17-,18?,19+,20?,21+,23?,24?,26+,27-;14-,15-,16-,17-,18?,19+,20?,21+,23?,24?,25+,26-/m11111111/s1
InChIKeyNERQVTUJWFXFJS-QTFHTFKSSA-N
XLogP46.06
TPSA742.14 Ų
H-Bond Donors13
H-Bond Acceptors49
Rotatable Bonds80
Heavy Atoms300
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004230.11
LogP ≤ 546.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1049

Analyze [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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 with MolForge

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Related Compounds

(4R)-4-[(3R,5S,6R,7R,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;(4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-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]pentanenitrile;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-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
CID 159854903
[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane
CID 158453339
(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide
CID 170379168
acetyl chloride;(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-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;methanol;methyl (4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-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 162110144
methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-3-acetyloxy-6-ethyl-7,12-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 158325505
(4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-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]pentanenitrile
CID 158225475
methyl (4S)-4-[(3S,5S,6S,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-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 99566105
3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane
CID 159495587
methyl (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 11102134
methyl (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]pentanoate
CID 142450697
methyl (4R)-4-[(3R,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]pentanoate
CID 121374023
(3R,5S,6R,7R,8R,10S,12S,13R,17R)-6-ethyl-17-[(2R)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 160857940

Frequently Asked Questions

What is the IUPAC name of [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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?
The IUPAC name of [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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 167626630) is [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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.
What is the SMILES notation for [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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?
The canonical SMILES for [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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 is CCOC(=O)ON=C(N)CC[C@@H](C)[C@H]1CCC2C3C(OCOC)[C@H](CC)[C@@H]4C[C@H](C)CC[C@]4(C)C3C[C@H](OCOC)[C@@]21C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC#N)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](OCOC)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(N)=NO)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(N)=O)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.
What is the InChIKey of [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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?
The InChIKey is NERQVTUJWFXFJS-QTFHTFKSSA-N. The full InChI is InChI=1S/C34H60N2O7.C33H58O8.C32H54N2O6.C31H56N2O5.C31H55NO5.C31H53NO4.C27H44N2O5.C26H44O5/c1-9-23-26-17-21(3)15-16-33(26,5)27-18-28(41-19-38-7)34(6)24(12-13-25(34)30(27)31(23)42-20-39-8)22(4)11-14-29(35)36-43-32(37)40-10-2;1-9-23-26-16-22(39-18-35-5)14-15-32(26,3)27-17-28(40-19-36-6)33(4)24(21(2)10-13-29(34)38-8)11-12-25(33)30(27)31(23)41-20-37-7;1-8-21-24-15-19(2)13-14-31(24,4)25-16-26(38-17-36-6)32(5)22(20(3)9-12-27-33-30(35)40-34-27)10-11-23(32)28(25)29(21)39-18-37-7;1-8-21-24-15-19(2)13-14-30(24,4)25-16-26(37-17-35-6)31(5)22(20(3)9-12-27(32)33-34)10-11-23(31)28(25)29(21)38-18-36-7;1-8-21-24-15-19(2)13-14-30(24,4)25-16-26(36-17-34-6)31(5)22(20(3)9-12-27(32)33)10-11-23(31)28(25)29(21)37-18-35-7;1-8-22-25-16-20(2)13-14-30(25,4)26-17-27(35-18-33-6)31(5)23(21(3)10-9-15-32)11-12-24(31)28(26)29(22)36-19-34-7;1-5-16-19-12-15(30)10-11-26(19,3)20-13-21(31)27(4)17(7-8-18(27)23(20)24(16)32)14(2)6-9-22-28-25(33)34-29-22;1-5-16-19-12-15(27)10-11-25(19,3)20-13-21(28)26(4)17(14(2)6-9-22(29)30)7-8-18(26)23(20)24(16)31/h21-28,30-31H,9-20H2,1-8H3,(H2,35,36);21-28,30-31H,9-20H2,1-8H3;19-26,28-29H,8-18H2,1-7H3,(H,33,34,35);19-26,28-29,34H,8-18H2,1-7H3,(H2,32,33);19-26,28-29H,8-18H2,1-7H3,(H2,32,33);20-29H,8-14,16-19H2,1-7H3;14-21,23-24,30-32H,5-13H2,1-4H3,(H,28,29,33);14-21,23-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/t21-,22-,23-,24-,25?,26+,27?,28+,30?,31?,33+,34-;21-,22-,23-,24-,25?,26+,27?,28+,30?,31?,32+,33-;19-,20-,21-,22-,23?,24+,25?,26+,28?,29?,31+,32-;2*19-,20-,21-,22-,23?,24+,25?,26+,28?,29?,30+,31-;20-,21-,22-,23-,24?,25+,26?,27+,28?,29?,30+,31-;14-,15-,16-,17-,18?,19+,20?,21+,23?,24?,26+,27-;14-,15-,16-,17-,18?,19+,20?,21+,23?,24?,25+,26-/m11111111/s1.
What are the key properties of [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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?
[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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 has a molecular weight of 4230.11 g/mol, XLogP of 46.06, 80 rotatable bonds, 13 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]-N'-hydroxypentanimidamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanamide;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-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]pentanenitrile;3-[(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-tris(methoxymethoxy)-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 is sourced from PubChem (CID 167626630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).