(1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver

C83H94AgN12O16S2 — CID 158128817

About (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver

(1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver (PubChem CID 158128817) has the molecular formula C83H94AgN12O16S2 and a molecular weight of 1687.73 g/mol. Its IUPAC name is (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver.

Molecular Properties

• Compound Name: (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver
• PubChem CID: 158128817
• Molecular Formula: C83H94AgN12O16S2
• Molecular Weight: 1687.73 g/mol
• Exact Mass: 1685.54
• IUPAC Name: (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@@H](CN)Cc6c5[nH]c5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@@H](CN)Cc6c5[nH]c5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.O=[N+]([O-])O.[Ag]
• InChI: InChI=1S/C42H46N6O6S.C41H47N5O7S.Ag.HNO3/c1-18-7-8-26-24(9-18)25-12-23(13-43)46-42(40(25)45-26)16-55-39-30-20(3)21(4)37-38(54-17-53-37)32(30)29(15-52-41(42)50)48-28(14-44)27-11-22-10-19(2)36(51-6)35(49)31(22)33(34(39)48)47(27)5;1-17-7-8-25-23(9-17)24-12-22(13-42)44-41(38(24)43-25)15-54-37-28-19(3)20(4)35-36(53-16-52-35)30(28)27(14-51-40(41)49)46-32(37)31-29-21(11-26(39(46)48)45(31)5)10-18(2)34(50-6)33(29)47;;2-1(3)4/h7-10,23,27-29,33-34,39,45-46,49H,11-13,15-17,43H2,1-6H3;7-10,22,26-27,31-32,37,39,43-44,47-48H,11-16,42H2,1-6H3;;(H,2,3,4)/t23-,27+,28+,29+,33-,34-,39-,42-;22-,26+,27+,31-,32-,37-,39+,41-;;/m11../s1
• InChIKey: ZQHAXIABDSBJHO-ZYCIZSRUSA-N
• XLogP: 8.62
• TPSA: 376.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 4
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.73
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver?

The IUPAC name of (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver (CID 158128817) is (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver.

What is the SMILES notation for (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver?

The canonical SMILES for (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver is COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@@H](CN)Cc6c5[nH]c5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@@H](CN)Cc6c5[nH]c5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.O=[N+]([O-])O.[Ag].

What is the InChIKey of (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver?

The InChIKey is ZQHAXIABDSBJHO-ZYCIZSRUSA-N. The full InChI is InChI=1S/C42H46N6O6S.C41H47N5O7S.Ag.HNO3/c1-18-7-8-26-24(9-18)25-12-23(13-43)46-42(40(25)45-26)16-55-39-30-20(3)21(4)37-38(54-17-53-37)32(30)29(15-52-41(42)50)48-28(14-44)27-11-22-10-19(2)36(51-6)35(49)31(22)33(34(39)48)47(27)5;1-17-7-8-25-23(9-17)24-12-22(13-42)44-41(38(24)43-25)15-54-37-28-19(3)20(4)35-36(53-16-52-35)30(28)27(14-51-40(41)49)46-32(37)31-29-21(11-26(39(46)48)45(31)5)10-18(2)34(50-6)33(29)47;;2-1(3)4/h7-10,23,27-29,33-34,39,45-46,49H,11-13,15-17,43H2,1-6H3;7-10,22,26-27,31-32,37,39,43-44,47-48H,11-16,42H2,1-6H3;;(H,2,3,4)/t23-,27+,28+,29+,33-,34-,39-,42-;22-,26+,27+,31-,32-,37-,39+,41-;;/m11../s1.

What are the key properties of (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver?

(1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver has a molecular weight of 1687.73 g/mol, XLogP of 8.62, 4 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one;(1R,2R,3R,3'R,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-6',7,21,22,30-pentamethyl-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile;nitric acid;silver is sourced from PubChem (CID 158128817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).