[(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

C170H181N17O47S5 — CID 160847144

About [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

[(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate (PubChem CID 160847144) has the molecular formula C170H181N17O47S5 and a molecular weight of 3374.72 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
• PubChem CID: 160847144
• Molecular Formula: C170H181N17O47S5
• Molecular Weight: 3374.72 g/mol
• Exact Mass: 3372.09
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
• SMILES: CC(=O)Oc1c(C)c2c(c3c1[C@@H](SCC(=O)C(C)=O)C1[C@H]4c5c(cc(C)c(O)c5O)C[C@@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2.CC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@H](N)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(O)c4O)C[C@@H]([C@@H]3C#N)N1C)OCO2.COc1c(C)cc2c(c1O)[C@@H]1C3[C@H](SCC(=O)C(C)=O)c4c(OC(C)=O)c(C)c5c(c4[C@H](CO)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(O)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(O)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C39H40N4O10S.C38H41N3O11S.C32H35N3O9S.C31H33N3O9S.C30H32N4O8S/c1-16-8-20-9-22-23(12-40)43-24-13-50-38(48)39(21-11-26(49-5)25(45)10-19(21)6-7-41-39)14-54-37(31(43)30(42(22)4)27(20)33(47)32(16)46)29-28(24)36-35(51-15-52-36)17(2)34(29)53-18(3)44;1-15-8-19-9-21-36(46)41-22-12-49-37(47)38(20-11-24(48-5)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40(21)4)25(19)31(45)30(15)44)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42;1-13-7-17-8-18-19(9-33)35-20(10-36)23-24(29(44-16(4)38)14(2)30-31(23)43-12-42-30)32(45-11-21(39)15(3)37)26(35)25(34(18)5)22(17)27(40)28(13)41-6;1-12-6-16-7-17-18(8-32)34-19(9-35)22-23(28(43-15(4)37)13(2)29-30(22)42-11-41-29)31(44-10-20(38)14(3)36)25(34)24(33(17)5)21(16)27(40)26(12)39;1-11-5-14-6-16-17(7-31)34-18-8-39-30(38)15(32)9-43-29(23(34)22(33(16)4)19(14)25(37)24(11)36)21-20(18)28-27(40-10-41-28)12(2)26(21)42-13(3)35/h8,10-11,22-24,30-31,37,41,45-47H,6-7,9,13-15H2,1-5H3;8,10-11,21-22,28-29,35-36,39,43-46H,6-7,9,12-14H2,1-5H3;7,18-20,25-26,32,36,40H,8,10-12H2,1-6H3;6,17-19,24-25,31,35,39-40H,7,9-11H2,1-5H3;5,15-18,22-23,29,36-37H,6,8-10,32H2,1-4H3/t22-,23-,24-,30+,31?,37+,39+;21-,22-,28+,29?,35+,36-,38+;18-,19-,20-,25+,26?,32+;17-,18-,19-,24+,25?,31+;15-,16-,17-,18-,22+,23?,29+/m00000/s1
• InChIKey: SIUBGHMWVQUJCE-HPZXQKMDSA-N
• XLogP: 14.40
• TPSA: 859.53 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 69
• Rotatable Bonds: 18
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3374.72
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	69

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate (CID 160847144) is [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is CC(=O)Oc1c(C)c2c(c3c1[C@@H](SCC(=O)C(C)=O)C1[C@H]4c5c(cc(C)c(O)c5O)C[C@@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2.CC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@H](N)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(O)c4O)C[C@@H]([C@@H]3C#N)N1C)OCO2.COc1c(C)cc2c(c1O)[C@@H]1C3[C@H](SCC(=O)C(C)=O)c4c(OC(C)=O)c(C)c5c(c4[C@H](CO)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(O)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(O)c3O)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The InChIKey is SIUBGHMWVQUJCE-HPZXQKMDSA-N. The full InChI is InChI=1S/C39H40N4O10S.C38H41N3O11S.C32H35N3O9S.C31H33N3O9S.C30H32N4O8S/c1-16-8-20-9-22-23(12-40)43-24-13-50-38(48)39(21-11-26(49-5)25(45)10-19(21)6-7-41-39)14-54-37(31(43)30(42(22)4)27(20)33(47)32(16)46)29-28(24)36-35(51-15-52-36)17(2)34(29)53-18(3)44;1-15-8-19-9-21-36(46)41-22-12-49-37(47)38(20-11-24(48-5)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40(21)4)25(19)31(45)30(15)44)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42;1-13-7-17-8-18-19(9-33)35-20(10-36)23-24(29(44-16(4)38)14(2)30-31(23)43-12-42-30)32(45-11-21(39)15(3)37)26(35)25(34(18)5)22(17)27(40)28(13)41-6;1-12-6-16-7-17-18(8-32)34-19(9-35)22-23(28(43-15(4)37)13(2)29-30(22)42-11-41-29)31(44-10-20(38)14(3)36)25(34)24(33(17)5)21(16)27(40)26(12)39;1-11-5-14-6-16-17(7-31)34-18-8-39-30(38)15(32)9-43-29(23(34)22(33(16)4)19(14)25(37)24(11)36)21-20(18)28-27(40-10-41-28)12(2)26(21)42-13(3)35/h8,10-11,22-24,30-31,37,41,45-47H,6-7,9,13-15H2,1-5H3;8,10-11,21-22,28-29,35-36,39,43-46H,6-7,9,12-14H2,1-5H3;7,18-20,25-26,32,36,40H,8,10-12H2,1-6H3;6,17-19,24-25,31,35,39-40H,7,9-11H2,1-5H3;5,15-18,22-23,29,36-37H,6,8-10,32H2,1-4H3/t22-,23-,24-,30+,31?,37+,39+;21-,22-,28+,29?,35+,36-,38+;18-,19-,20-,25+,26?,32+;17-,18-,19-,24+,25?,31+;15-,16-,17-,18-,22+,23?,29+/m00000/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

[(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate has a molecular weight of 3374.72 g/mol, XLogP of 14.40, 18 rotatable bonds, 17 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5,6-dihydroxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-21,22-dihydroxy-13-(hydroxymethyl)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,13R,15R,16S)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6,6'-trihydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12S,14R,26R)-5,6,6',12-tetrahydroxy-7'-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is sourced from PubChem (CID 160847144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).