2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane

C258H370N24O41S6 — CID 162080182

IUPAC2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane
SMILESC.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NCC(C(=O)O)S4)sc3c2)=C(C)C1=O
InChIInChI=1S/C66H94N6O11S2.C65H92N6O12S2.2C63H90N6O9S.CH4/c1-38-26-28-65(8)43(34-38)19-21-45-47-23-22-46(66(47,9)29-27-48(45)65)39(2)18-25-54(74)68-50(61(78)79)16-13-14-30-67-53(73)17-12-11-15-31-72(33-32-71(10)55(75)36-64(6,7)56-42(5)57(76)40(3)41(4)58(56)77)63(82)83-44-20-24-49-52(35-44)85-60(69-49)59-70-51(37-84-59)62(80)81;1-37(45-21-22-46-44-20-18-41-33-42(72)25-27-64(41,7)47(44)26-28-65(45,46)8)17-24-53(74)68-49(60(78)79)15-12-13-29-66-52(73)16-11-10-14-30-71(32-31-70(9)54(75)35-63(5,6)55-40(4)56(76)38(2)39(3)57(55)77)62(82)83-43-19-23-48-50(34-43)84-59(69-48)58-67-36-51(85-58)61(80)81;2*1-38-26-28-62(8)43(34-38)19-21-45-47-23-22-46(63(47,9)29-27-48(45)62)39(2)18-25-53(71)66-50(59(75)76)16-13-14-30-65-52(70)17-12-11-15-31-69(60(77)78-44-20-24-49-51(35-44)79-54(37-64)67-49)33-32-68(10)55(72)36-61(6,7)56-42(5)57(73)40(3)41(4)58(56)74;/h20,24,35,38-39,43,45-48,50-51H,11-19,21-23,25-34,36-37H2,1-10H3,(H,67,73)(H,68,74)(H,78,79)(H,80,81);19,23,34,37,41-42,44-47,49,51,72H,10-18,20-22,24-33,35-36H2,1-9H3,(H,66,73)(H,68,74)(H,78,79)(H,80,81);2*20,24,35,38-39,43,45-48,50H,11-19,21-23,25-34,36H2,1-10H3,(H,65,70)(H,66,71)(H,75,76);1H4/t38-,39-,43-,45+,46-,47+,48+,50?,51?,65+,66-;37-,41-,42-,44+,45-,46+,47+,49?,51?,64+,65-;2*38-,39-,43-,45+,46-,47+,48+,50?,62+,63-;/m1111./s1
InChIKeyZCFUCJVVPIDMNJ-DCTYIQPVSA-N
MW4656.33 g/mol
LogP46.61
Rot. Bonds100

About 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane

2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane (PubChem CID 162080182) has the molecular formula C258H370N24O41S6 and a molecular weight of 4656.33 g/mol. Its IUPAC name is 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane.

Molecular Properties

Compound Name2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane
PubChem CID162080182
Molecular FormulaC258H370N24O41S6
Molecular Weight4656.33 g/mol
Exact Mass4652.59
IUPAC Name2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane
SMILESC.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NCC(C(=O)O)S4)sc3c2)=C(C)C1=O
InChIInChI=1S/C66H94N6O11S2.C65H92N6O12S2.2C63H90N6O9S.CH4/c1-38-26-28-65(8)43(34-38)19-21-45-47-23-22-46(66(47,9)29-27-48(45)65)39(2)18-25-54(74)68-50(61(78)79)16-13-14-30-67-53(73)17-12-11-15-31-72(33-32-71(10)55(75)36-64(6,7)56-42(5)57(76)40(3)41(4)58(56)77)63(82)83-44-20-24-49-52(35-44)85-60(69-49)59-70-51(37-84-59)62(80)81;1-37(45-21-22-46-44-20-18-41-33-42(72)25-27-64(41,7)47(44)26-28-65(45,46)8)17-24-53(74)68-49(60(78)79)15-12-13-29-66-52(73)16-11-10-14-30-71(32-31-70(9)54(75)35-63(5,6)55-40(4)56(76)38(2)39(3)57(55)77)62(82)83-43-19-23-48-50(34-43)84-59(69-48)58-67-36-51(85-58)61(80)81;2*1-38-26-28-62(8)43(34-38)19-21-45-47-23-22-46(63(47,9)29-27-48(45)62)39(2)18-25-53(71)66-50(59(75)76)16-13-14-30-65-52(70)17-12-11-15-31-69(60(77)78-44-20-24-49-51(35-44)79-54(37-64)67-49)33-32-68(10)55(72)36-61(6,7)56-42(5)57(73)40(3)41(4)58(56)74;/h20,24,35,38-39,43,45-48,50-51H,11-19,21-23,25-34,36-37H2,1-10H3,(H,67,73)(H,68,74)(H,78,79)(H,80,81);19,23,34,37,41-42,44-47,49,51,72H,10-18,20-22,24-33,35-36H2,1-9H3,(H,66,73)(H,68,74)(H,78,79)(H,80,81);2*20,24,35,38-39,43,45-48,50H,11-19,21-23,25-34,36H2,1-10H3,(H,65,70)(H,66,71)(H,75,76);1H4/t38-,39-,43-,45+,46-,47+,48+,50?,51?,65+,66-;37-,41-,42-,44+,45-,46+,47+,49?,51?,64+,65-;2*38-,39-,43-,45+,46-,47+,48+,50?,62+,63-;/m1111./s1
InChIKeyZCFUCJVVPIDMNJ-DCTYIQPVSA-N
XLogP46.61
TPSA936.65 Ų
H-Bond Donors15
H-Bond Acceptors49
Rotatable Bonds100
Heavy Atoms329
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004656.33
LogP ≤ 546.61
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1049

Analyze 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane with MolForge

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Related Compounds

2-[6-[[6-[[5-carboxy-5-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118468852
2-[6-[2-[2-[3-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8S,9S,10S,12S,14S,17R)-3,12-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[6-[2-[2-[3-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5R,8S,9S,10S,12S,14S,17R)-3,12-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid;methane
CID 162015741
2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid
CID 118476940
2-[6-[2-[2-[3-[[5-carboxy-5-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-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]pentanoyl]amino]hexanoic acid
CID 162068171
2-[6-[[4-[[5-carboxy-5-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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]pentyl]amino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286714
6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-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]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 159128952
6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]hexanoic acid
CID 118476925
6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-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]hexanoic acid
CID 144897556
2-[6-[2-[2-[2-[3-[2-[[(6S)-6-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118476955
2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 123243630
2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-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]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118280356
2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-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]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 123904196

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane?
The IUPAC name of 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane (CID 162080182) is 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane.
What is the SMILES notation for 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane?
The canonical SMILES for 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane is C.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NCC(C(=O)O)S4)sc3c2)=C(C)C1=O.
What is the InChIKey of 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane?
The InChIKey is ZCFUCJVVPIDMNJ-DCTYIQPVSA-N. The full InChI is InChI=1S/C66H94N6O11S2.C65H92N6O12S2.2C63H90N6O9S.CH4/c1-38-26-28-65(8)43(34-38)19-21-45-47-23-22-46(66(47,9)29-27-48(45)65)39(2)18-25-54(74)68-50(61(78)79)16-13-14-30-67-53(73)17-12-11-15-31-72(33-32-71(10)55(75)36-64(6,7)56-42(5)57(76)40(3)41(4)58(56)77)63(82)83-44-20-24-49-52(35-44)85-60(69-49)59-70-51(37-84-59)62(80)81;1-37(45-21-22-46-44-20-18-41-33-42(72)25-27-64(41,7)47(44)26-28-65(45,46)8)17-24-53(74)68-49(60(78)79)15-12-13-29-66-52(73)16-11-10-14-30-71(32-31-70(9)54(75)35-63(5,6)55-40(4)56(76)38(2)39(3)57(55)77)62(82)83-43-19-23-48-50(34-43)84-59(69-48)58-67-36-51(85-58)61(80)81;2*1-38-26-28-62(8)43(34-38)19-21-45-47-23-22-46(63(47,9)29-27-48(45)62)39(2)18-25-53(71)66-50(59(75)76)16-13-14-30-65-52(70)17-12-11-15-31-69(60(77)78-44-20-24-49-51(35-44)79-54(37-64)67-49)33-32-68(10)55(72)36-61(6,7)56-42(5)57(73)40(3)41(4)58(56)74;/h20,24,35,38-39,43,45-48,50-51H,11-19,21-23,25-34,36-37H2,1-10H3,(H,67,73)(H,68,74)(H,78,79)(H,80,81);19,23,34,37,41-42,44-47,49,51,72H,10-18,20-22,24-33,35-36H2,1-9H3,(H,66,73)(H,68,74)(H,78,79)(H,80,81);2*20,24,35,38-39,43,45-48,50H,11-19,21-23,25-34,36H2,1-10H3,(H,65,70)(H,66,71)(H,75,76);1H4/t38-,39-,43-,45+,46-,47+,48+,50?,51?,65+,66-;37-,41-,42-,44+,45-,46+,47+,49?,51?,64+,65-;2*38-,39-,43-,45+,46-,47+,48+,50?,62+,63-;/m1111./s1.
What are the key properties of 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane?
2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane has a molecular weight of 4656.33 g/mol, XLogP of 46.61, 100 rotatable bonds, 15 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid);methane is sourced from PubChem (CID 162080182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).