[[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide)

C205H286N8O57S8 — CID 167563123

IUPAC[[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide)
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(=O)C1CCC(CNc2cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c7c(c(CCC8CCC(C(=O)NCS(=O)(=O)O)CC8)c(=O)c2c37)C=C(C)C6)c54)CC1.CNC(=O)C1CCC(CNc2cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC6CCC(C(=O)NCS(=O)(=O)O)CC6)c6c(c7c(c(OC)c(=O)c2c37)CC(C)=C6)c54)CC1.COc1c(NCC2CCC(C(=O)CCS(=O)(=O)O)CC2)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC6CCC(C(=O)NCS(=O)(=O)O)CC6)c6c(c(c1CC(C)=C6)c23)c54.COc1c2c3c4c(c(CCC5CCC(C(=O)OCS(=O)(=O)O)CC5)c(NCC5CCC(C(=O)CCS(=O)(=O)O)CC5)c5c(=O)cc(CO)c(c6c(CO)cc(O)c(c1=O)c63)c54)C=C(C)C2.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C47H54N2O14S2.C47H54N2O11S.C47H53NO15S2.C46H53N3O11S.18CH4.2O3S/c1-23-15-31-30(12-7-24-3-10-27(11-4-24)47(56)49-22-65(60,61)62)45(55)41-35(54)18-29(21-51)37-36-28(20-50)17-34(53)40-42(36)39(38(31)43(37)41)32(16-23)46(63-2)44(40)48-19-25-5-8-26(9-6-25)33(52)13-14-64(57,58)59;1-4-34(52)26-10-7-25(8-11-26)19-48-33-17-28(20-50)36-37-29(21-51)18-35(53)41-43(37)39-32(46(60-3)45(41)55)16-23(2)15-31-30(44(54)40(33)42(36)38(31)39)14-9-24-5-12-27(13-6-24)47(56)49-22-61(57,58)59;1-23-15-31-30(12-7-24-3-10-27(11-4-24)47(55)63-22-65(59,60)61)44(48-19-25-5-8-26(9-6-25)33(51)13-14-64(56,57)58)40-34(52)17-28(20-49)36-37-29(21-50)18-35(53)41-43(37)39(38(31)42(36)40)32(16-23)46(62-2)45(41)54;1-22-14-30-29(13-8-23-4-9-26(10-5-23)46(56)49-21-61(57,58)59)42(53)39-33(52)17-28(20-51)35-34-27(19-50)16-32(48-18-24-6-11-25(12-7-24)45(55)47-2)38-40(34)37(36(30)41(35)39)31(15-22)44(60-3)43(38)54;;;;;;;;;;;;;;;;;;;2*1-4(2)3/h15,17-18,24-27,48,50-51,55H,3-14,16,19-22H2,1-2H3,(H,49,56)(H,57,58,59)(H,60,61,62);15,17-18,24-27,48,50-51,55H,4-14,16,19-22H2,1-3H3,(H,49,56)(H,57,58,59);15,17-18,24-27,48-50,53H,3-14,16,19-22H2,1-2H3,(H,56,57,58)(H,59,60,61);14,16-17,23-26,48,50-51,53H,4-13,15,18-21H2,1-3H3,(H,47,55)(H,49,56)(H,57,58,59);18*1H4;;
InChIKeyCHGRXAKYBNBCRE-UHFFFAOYSA-N
MW4031.08 g/mol
LogP32.18
Rot. Bonds59

About [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide)

[[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide) (PubChem CID 167563123) has the molecular formula C205H286N8O57S8 and a molecular weight of 4031.08 g/mol. Its IUPAC name is [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide).

Molecular Properties

Compound Name[[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide)
PubChem CID167563123
Molecular FormulaC205H286N8O57S8
Molecular Weight4031.08 g/mol
Exact Mass4027.75
IUPAC Name[[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide)
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(=O)C1CCC(CNc2cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c7c(c(CCC8CCC(C(=O)NCS(=O)(=O)O)CC8)c(=O)c2c37)C=C(C)C6)c54)CC1.CNC(=O)C1CCC(CNc2cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC6CCC(C(=O)NCS(=O)(=O)O)CC6)c6c(c7c(c(OC)c(=O)c2c37)CC(C)=C6)c54)CC1.COc1c(NCC2CCC(C(=O)CCS(=O)(=O)O)CC2)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC6CCC(C(=O)NCS(=O)(=O)O)CC6)c6c(c(c1CC(C)=C6)c23)c54.COc1c2c3c4c(c(CCC5CCC(C(=O)OCS(=O)(=O)O)CC5)c(NCC5CCC(C(=O)CCS(=O)(=O)O)CC5)c5c(=O)cc(CO)c(c6c(CO)cc(O)c(c1=O)c63)c54)C=C(C)C2.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C47H54N2O14S2.C47H54N2O11S.C47H53NO15S2.C46H53N3O11S.18CH4.2O3S/c1-23-15-31-30(12-7-24-3-10-27(11-4-24)47(56)49-22-65(60,61)62)45(55)41-35(54)18-29(21-51)37-36-28(20-50)17-34(53)40-42(36)39(38(31)43(37)41)32(16-23)46(63-2)44(40)48-19-25-5-8-26(9-6-25)33(52)13-14-64(57,58)59;1-4-34(52)26-10-7-25(8-11-26)19-48-33-17-28(20-50)36-37-29(21-51)18-35(53)41-43(37)39-32(46(60-3)45(41)55)16-23(2)15-31-30(44(54)40(33)42(36)38(31)39)14-9-24-5-12-27(13-6-24)47(56)49-22-61(57,58)59;1-23-15-31-30(12-7-24-3-10-27(11-4-24)47(55)63-22-65(59,60)61)44(48-19-25-5-8-26(9-6-25)33(51)13-14-64(56,57)58)40-34(52)17-28(20-49)36-37-29(21-50)18-35(53)41-43(37)39(38(31)42(36)40)32(16-23)46(62-2)45(41)54;1-22-14-30-29(13-8-23-4-9-26(10-5-23)46(56)49-21-61(57,58)59)42(53)39-33(52)17-28(20-51)35-34-27(19-50)16-32(48-18-24-6-11-25(12-7-24)45(55)47-2)38-40(34)37(36(30)41(35)39)31(15-22)44(60-3)43(38)54;;;;;;;;;;;;;;;;;;;2*1-4(2)3/h15,17-18,24-27,48,50-51,55H,3-14,16,19-22H2,1-2H3,(H,49,56)(H,57,58,59)(H,60,61,62);15,17-18,24-27,48,50-51,55H,4-14,16,19-22H2,1-3H3,(H,49,56)(H,57,58,59);15,17-18,24-27,48-50,53H,3-14,16,19-22H2,1-2H3,(H,56,57,58)(H,59,60,61);14,16-17,23-26,48,50-51,53H,4-13,15,18-21H2,1-3H3,(H,47,55)(H,49,56)(H,57,58,59);18*1H4;;
InChIKeyCHGRXAKYBNBCRE-UHFFFAOYSA-N
XLogP32.18
TPSA1086.91 Ų
H-Bond Donors26
H-Bond Acceptors55
Rotatable Bonds59
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004031.08
LogP ≤ 532.18
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1055

Analyze [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide)?
The IUPAC name of [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide) (CID 167563123) is [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide).
What is the SMILES notation for [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide)?
The canonical SMILES for [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(=O)C1CCC(CNc2cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c7c(c(CCC8CCC(C(=O)NCS(=O)(=O)O)CC8)c(=O)c2c37)C=C(C)C6)c54)CC1.CNC(=O)C1CCC(CNc2cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC6CCC(C(=O)NCS(=O)(=O)O)CC6)c6c(c7c(c(OC)c(=O)c2c37)CC(C)=C6)c54)CC1.COc1c(NCC2CCC(C(=O)CCS(=O)(=O)O)CC2)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC6CCC(C(=O)NCS(=O)(=O)O)CC6)c6c(c(c1CC(C)=C6)c23)c54.COc1c2c3c4c(c(CCC5CCC(C(=O)OCS(=O)(=O)O)CC5)c(NCC5CCC(C(=O)CCS(=O)(=O)O)CC5)c5c(=O)cc(CO)c(c6c(CO)cc(O)c(c1=O)c63)c54)C=C(C)C2.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide)?
The InChIKey is CHGRXAKYBNBCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N2O14S2.C47H54N2O11S.C47H53NO15S2.C46H53N3O11S.18CH4.2O3S/c1-23-15-31-30(12-7-24-3-10-27(11-4-24)47(56)49-22-65(60,61)62)45(55)41-35(54)18-29(21-51)37-36-28(20-50)17-34(53)40-42(36)39(38(31)43(37)41)32(16-23)46(63-2)44(40)48-19-25-5-8-26(9-6-25)33(52)13-14-64(57,58)59;1-4-34(52)26-10-7-25(8-11-26)19-48-33-17-28(20-50)36-37-29(21-51)18-35(53)41-43(37)39-32(46(60-3)45(41)55)16-23(2)15-31-30(44(54)40(33)42(36)38(31)39)14-9-24-5-12-27(13-6-24)47(56)49-22-61(57,58)59;1-23-15-31-30(12-7-24-3-10-27(11-4-24)47(55)63-22-65(59,60)61)44(48-19-25-5-8-26(9-6-25)33(51)13-14-64(56,57)58)40-34(52)17-28(20-49)36-37-29(21-50)18-35(53)41-43(37)39(38(31)42(36)40)32(16-23)46(62-2)45(41)54;1-22-14-30-29(13-8-23-4-9-26(10-5-23)46(56)49-21-61(57,58)59)42(53)39-33(52)17-28(20-51)35-34-27(19-50)16-32(48-18-24-6-11-25(12-7-24)45(55)47-2)38-40(34)37(36(30)41(35)39)31(15-22)44(60-3)43(38)54;;;;;;;;;;;;;;;;;;;2*1-4(2)3/h15,17-18,24-27,48,50-51,55H,3-14,16,19-22H2,1-2H3,(H,49,56)(H,57,58,59)(H,60,61,62);15,17-18,24-27,48,50-51,55H,4-14,16,19-22H2,1-3H3,(H,49,56)(H,57,58,59);15,17-18,24-27,48-50,53H,3-14,16,19-22H2,1-2H3,(H,56,57,58)(H,59,60,61);14,16-17,23-26,48,50-51,53H,4-13,15,18-21H2,1-3H3,(H,47,55)(H,49,56)(H,57,58,59);18*1H4;;.
What are the key properties of [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide)?
[[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide) has a molecular weight of 4031.08 g/mol, XLogP of 32.18, 59 rotatable bonds, 26 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-[(4-propanoylcyclohexyl)methylamino]-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;3-[4-[[[19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-[2-[4-(sulfomethoxycarbonyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;3-[4-[[[17-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-7,19-dioxo-16-[2-[4-(sulfomethylcarbamoyl)cyclohexyl]ethyl]-9-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]amino]methyl]cyclohexyl]-3-oxopropane-1-sulfonic acid;[[4-[2-[9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]ethyl]cyclohexanecarbonyl]amino]methanesulfonic acid;methane;bis(sulfur trioxide) is sourced from PubChem (CID 167563123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).