acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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

C83H93N9O18S2 — CID 162256035

About acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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 162256035) has the molecular formula C83H93N9O18S2 and a molecular weight of 1568.84 g/mol. Its IUPAC name is acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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: 162256035
• Molecular Formula: C83H93N9O18S2
• Molecular Weight: 1568.84 g/mol
• Exact Mass: 1567.61
• IUPAC Name: acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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](CO)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.N[C@@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C40H44N4O8S.C30H31N3O7S.C11H14N2O.C2H4O2/c1-17-10-20-11-25-38(47)44-26-14-50-39(48)40(37-23(12-21(13-45)42-40)22-8-6-7-9-24(22)41-37)15-53-36(27-18(2)19(3)34-35(29(26)27)52-16-51-34)31(44)30(43(25)4)28(20)32(46)33(17)49-5;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(7-14)5-8-6-13-11-4-2-1-3-10(8)11;1-2(3)4/h6-10,21,25-26,30-31,36,38,41-42,45-47H,11-16H2,1-5H3;6,16-18,23-24,29,35H,7,9-11H2,1-5H3;1-4,6,9,13-14H,5,7,12H2;1H3,(H,3,4)/t21-,25+,26+,30-,31-,36-,38+,40-;16-,17-,18-,23+,24+,29+;9-;/m101./s1
• InChIKey: YPKYSFIYZHBZIG-BDBGWCKWSA-N
• XLogP: 8.23
• TPSA: 369.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 6
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1568.84
LogP ≤ 5	8.23
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': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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 162256035) is acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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](CO)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.N[C@@H](CO)Cc1c[nH]c2ccccc12.

What is the InChIKey of acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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 YPKYSFIYZHBZIG-BDBGWCKWSA-N. The full InChI is InChI=1S/C40H44N4O8S.C30H31N3O7S.C11H14N2O.C2H4O2/c1-17-10-20-11-25-38(47)44-26-14-50-39(48)40(37-23(12-21(13-45)42-40)22-8-6-7-9-24(22)41-37)15-53-36(27-18(2)19(3)34-35(29(26)27)52-16-51-34)31(44)30(43(25)4)28(20)32(46)33(17)49-5;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(7-14)5-8-6-13-11-4-2-1-3-10(8)11;1-2(3)4/h6-10,21,25-26,30-31,36,38,41-42,45-47H,11-16H2,1-5H3;6,16-18,23-24,29,35H,7,9-11H2,1-5H3;1-4,6,9,13-14H,5,7,12H2;1H3,(H,3,4)/t21-,25+,26+,30-,31-,36-,38+,40-;16-,17-,18-,23+,24+,29+;9-;/m101./s1.

What are the key properties of acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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 1568.84 g/mol, XLogP of 8.23, 6 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,22,30-tetramethylspiro[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,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 162256035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).