acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile

C84H88N10O19S2 — CID 159800435

About acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile

acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile (PubChem CID 159800435) has the molecular formula C84H88N10O19S2 and a molecular weight of 1605.81 g/mol. Its IUPAC name is acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile
• PubChem CID: 159800435
• Molecular Formula: C84H88N10O19S2
• Molecular Weight: 1605.81 g/mol
• Exact Mass: 1604.57
• IUPAC Name: acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile
• SMILES: CC(=O)O.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC(=O)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](C(=O)O)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C41H41N5O8S.C30H31N3O7S.C11H12N2O2.C2H4O2/c1-17-10-20-11-25-26(13-42)46-27-14-52-40(50)41(38-22(12-24(44-41)39(48)49)21-8-6-7-9-23(21)43-38)15-55-37(28-18(2)19(3)35-36(30(27)28)54-16-53-35)32(46)31(45(25)4)29(20)33(47)34(17)51-5;1-12-6-15-7-16-17(8-31)33-18-9-38-30(36)19(34)10-41-29(20-13(2)14(3)27-28(22(18)20)40-11-39-27)24(33)23(32(16)4)21(15)25(35)26(12)37-5;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2(3)4/h6-10,24-27,31-32,37,43-44,47H,11-12,14-16H2,1-5H3,(H,48,49);6,16-18,23-24,29,35H,7,9-11H2,1-5H3;1-4,6,9,13H,5,12H2,(H,14,15);1H3,(H,3,4)/t24-,25-,26-,27-,31+,32+,37+,41+;16-,17-,18-,23+,24+,29+;9-;/m000./s1
• InChIKey: GZGJSISWTMQBEG-ZNXQLQFCSA-N
• XLogP: 8.99
• TPSA: 407.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 6
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1605.81
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile?

The IUPAC name of acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile (CID 159800435) is acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile.

What is the SMILES notation for acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile?

The canonical SMILES for acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile is CC(=O)O.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC(=O)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](C(=O)O)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile?

The InChIKey is GZGJSISWTMQBEG-ZNXQLQFCSA-N. The full InChI is InChI=1S/C41H41N5O8S.C30H31N3O7S.C11H12N2O2.C2H4O2/c1-17-10-20-11-25-26(13-42)46-27-14-52-40(50)41(38-22(12-24(44-41)39(48)49)21-8-6-7-9-23(21)43-38)15-55-37(28-18(2)19(3)35-36(30(27)28)54-16-53-35)32(46)31(45(25)4)29(20)33(47)34(17)51-5;1-12-6-15-7-16-17(8-31)33-18-9-38-30(36)19(34)10-41-29(20-13(2)14(3)27-28(22(18)20)40-11-39-27)24(33)23(32(16)4)21(15)25(35)26(12)37-5;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2(3)4/h6-10,24-27,31-32,37,43-44,47H,11-12,14-16H2,1-5H3,(H,48,49);6,16-18,23-24,29,35H,7,9-11H2,1-5H3;1-4,6,9,13H,5,12H2,(H,14,15);1H3,(H,3,4)/t24-,25-,26-,27-,31+,32+,37+,41+;16-,17-,18-,23+,24+,29+;9-;/m000./s1.

What are the key properties of acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile?

acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile has a molecular weight of 1605.81 g/mol, XLogP of 8.99, 6 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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]-3'-carboxylic acid;(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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-12-carbonitrile is sourced from PubChem (CID 159800435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).