(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide

C162H268N2O25S5 — CID 159404378

IUPAC(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCS(=O)(=O)c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)N(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C38H60O6S.C36H59NO4S.C32H50O4S.C30H53NO6S.C26H46O5S/c1-8-28-31-20-25(39)18-19-37(31,6)32-21-33(41)38(7)29(16-17-30(38)34(32)35(28)42)23(2)10-9-11-26(40)22-45(43,44)27-14-12-24(13-15-27)36(3,4)5;1-8-27-31-22-25(38)17-19-36(31,7)30-18-20-35(6)28(15-16-29(35)32(30)33(27)39)23(2)10-9-21-37-42(40,41)26-13-11-24(12-14-26)34(3,4)5;1-5-24-28-20-22(33)15-17-32(28,4)27-16-18-31(3)25(13-14-26(31)29(27)30(24)34)21(2)10-9-19-37(35,36)23-11-7-6-8-12-23;1-7-21-24-15-19(32)13-14-29(24,3)25-16-26(34)30(4)22(11-12-23(30)27(25)28(21)35)18(2)9-8-10-20(33)17-38(36,37)31(5)6;1-5-18-22-15-17(27)10-12-26(22,4)21-11-13-25(3)19(8-9-20(25)23(21)24(18)28)16(2)7-6-14-32(29,30)31/h12-15,23,25,28-35,39,41-42H,8-11,16-22H2,1-7H3;11-14,23,25,27-33,37-39H,8-10,15-22H2,1-7H3;6-8,11-12,21-22,24-30,33-34H,5,9-10,13-20H2,1-4H3;18-19,21-28,32,34-35H,7-17H2,1-6H3;16-24,27-28H,5-15H2,1-4H3,(H,29,30,31)/t23-,25-,28-,29-,30+,31+,32+,33-,34+,35-,37+,38-;23-,25-,27-,28-,29+,30+,31+,32+,33-,35-,36-;21-,22-,24-,25-,26+,27+,28+,29+,30-,31-,32-;18-,19-,21-,22-,23+,24+,25+,26-,27+,28-,29+,30-;16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m11111/s1
InChIKeyLNTLJUKAYAPTFH-VJGSLAEISA-N
MW2804.25 g/mol
LogP29.31
Rot. Bonds39

About (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide

(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide (PubChem CID 159404378) has the molecular formula C162H268N2O25S5 and a molecular weight of 2804.25 g/mol. Its IUPAC name is (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide.

Molecular Properties

Compound Name(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide
PubChem CID159404378
Molecular FormulaC162H268N2O25S5
Molecular Weight2804.25 g/mol
Exact Mass2801.84
IUPAC Name(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCS(=O)(=O)c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)N(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C38H60O6S.C36H59NO4S.C32H50O4S.C30H53NO6S.C26H46O5S/c1-8-28-31-20-25(39)18-19-37(31,6)32-21-33(41)38(7)29(16-17-30(38)34(32)35(28)42)23(2)10-9-11-26(40)22-45(43,44)27-14-12-24(13-15-27)36(3,4)5;1-8-27-31-22-25(38)17-19-36(31,7)30-18-20-35(6)28(15-16-29(35)32(30)33(27)39)23(2)10-9-21-37-42(40,41)26-13-11-24(12-14-26)34(3,4)5;1-5-24-28-20-22(33)15-17-32(28,4)27-16-18-31(3)25(13-14-26(31)29(27)30(24)34)21(2)10-9-19-37(35,36)23-11-7-6-8-12-23;1-7-21-24-15-19(32)13-14-29(24,3)25-16-26(34)30(4)22(11-12-23(30)27(25)28(21)35)18(2)9-8-10-20(33)17-38(36,37)31(5)6;1-5-18-22-15-17(27)10-12-26(22,4)21-11-13-25(3)19(8-9-20(25)23(21)24(18)28)16(2)7-6-14-32(29,30)31/h12-15,23,25,28-35,39,41-42H,8-11,16-22H2,1-7H3;11-14,23,25,27-33,37-39H,8-10,15-22H2,1-7H3;6-8,11-12,21-22,24-30,33-34H,5,9-10,13-20H2,1-4H3;18-19,21-28,32,34-35H,7-17H2,1-6H3;16-24,27-28H,5-15H2,1-4H3,(H,29,30,31)/t23-,25-,28-,29-,30+,31+,32+,33-,34+,35-,37+,38-;23-,25-,27-,28-,29+,30+,31+,32+,33-,35-,36-;21-,22-,24-,25-,26+,27+,28+,29+,30-,31-,32-;18-,19-,21-,22-,23+,24+,25+,26-,27+,28-,29+,30-;16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m11111/s1
InChIKeyLNTLJUKAYAPTFH-VJGSLAEISA-N
XLogP29.31
TPSA483.10 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002804.25
LogP ≤ 529.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(6R)-1-(4-chlorophenyl)sulfonyl-6-[(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]heptan-2-one
CID 159190007
3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,6R,7R,8S,9S,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]butyl]-1-methylurea
CID 121428888
3-chloro-N-[(4S)-4-[(3R,5S,6R,7R,8S,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]pentyl]benzenesulfonamide
CID 145177812
1-(4-tert-butylphenyl)sulfonyl-3-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,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]butyl]urea
CID 134576459
(4R)-N-(benzenesulfonyl)-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]-N-methylpentanamide
CID 121322330
2-[benzyl-[4-(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)pentanoyl]amino]ethanesulfonic acid
CID 172517472
(6R)-6-[(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]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one
CID 159529569
2-[[(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]pentanoyl]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid
CID 172517595
2-[4-(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)pentanoyl-propan-2-ylamino]ethanesulfonic acid
CID 172517465
(4R)-N-[2-(benzenesulfonamido)-2-oxoethyl]-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]pentanamide
CID 121322491
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,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]propyl] N-(4-tert-butylphenyl)sulfonylcarbamate
CID 146221256
(2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid
CID 172517758

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide?
The IUPAC name of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide (CID 159404378) is (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide.
What is the SMILES notation for (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide?
The canonical SMILES for (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCS(=O)(=O)c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)N(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide?
The InChIKey is LNTLJUKAYAPTFH-VJGSLAEISA-N. The full InChI is InChI=1S/C38H60O6S.C36H59NO4S.C32H50O4S.C30H53NO6S.C26H46O5S/c1-8-28-31-20-25(39)18-19-37(31,6)32-21-33(41)38(7)29(16-17-30(38)34(32)35(28)42)23(2)10-9-11-26(40)22-45(43,44)27-14-12-24(13-15-27)36(3,4)5;1-8-27-31-22-25(38)17-19-36(31,7)30-18-20-35(6)28(15-16-29(35)32(30)33(27)39)23(2)10-9-21-37-42(40,41)26-13-11-24(12-14-26)34(3,4)5;1-5-24-28-20-22(33)15-17-32(28,4)27-16-18-31(3)25(13-14-26(31)29(27)30(24)34)21(2)10-9-19-37(35,36)23-11-7-6-8-12-23;1-7-21-24-15-19(32)13-14-29(24,3)25-16-26(34)30(4)22(11-12-23(30)27(25)28(21)35)18(2)9-8-10-20(33)17-38(36,37)31(5)6;1-5-18-22-15-17(27)10-12-26(22,4)21-11-13-25(3)19(8-9-20(25)23(21)24(18)28)16(2)7-6-14-32(29,30)31/h12-15,23,25,28-35,39,41-42H,8-11,16-22H2,1-7H3;11-14,23,25,27-33,37-39H,8-10,15-22H2,1-7H3;6-8,11-12,21-22,24-30,33-34H,5,9-10,13-20H2,1-4H3;18-19,21-28,32,34-35H,7-17H2,1-6H3;16-24,27-28H,5-15H2,1-4H3,(H,29,30,31)/t23-,25-,28-,29-,30+,31+,32+,33-,34+,35-,37+,38-;23-,25-,27-,28-,29+,30+,31+,32+,33-,35-,36-;21-,22-,24-,25-,26+,27+,28+,29+,30-,31-,32-;18-,19-,21-,22-,23+,24+,25+,26-,27+,28-,29+,30-;16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m11111/s1.
What are the key properties of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide?
(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide has a molecular weight of 2804.25 g/mol, XLogP of 29.31, 39 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-(benzenesulfonyl)pentan-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;4-tert-butyl-N-[(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]pentyl]benzenesulfonamide;(6R)-1-(4-tert-butylphenyl)sulfonyl-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]heptan-2-one;(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]pentane-1-sulfonic acid;(6R)-6-[(3R,5S,6R,7R,8R,9S,10S,12R,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]-N,N-dimethyl-2-oxoheptane-1-sulfonamide is sourced from PubChem (CID 159404378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).