[(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid

C87H86N8O23S2 — CID 158680917

About [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid

[(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid (PubChem CID 158680917) has the molecular formula C87H86N8O23S2 and a molecular weight of 1675.81 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid
• PubChem CID: 158680917
• Molecular Formula: C87H86N8O23S2
• Molecular Weight: 1675.81 g/mol
• Exact Mass: 1674.52
• IUPAC Name: [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid
• SMILES: C.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SCC(N)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SCC(NC(=O)c3cc4ccccc4oc3=O)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.O=C(O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C43H40N4O11S.C33H36N4O8S.C10H6O4.CH4/c1-6-11-46-26-14-23-12-19(2)36(53-5)35(49)30(23)33(46)34-40-32-31(39-38(55-18-56-39)20(3)37(32)57-21(4)48)28(47(34)27(26)15-44)16-54-43(52)25(17-59-40)45-41(50)24-13-22-9-7-8-10-29(22)58-42(24)51;1-6-7-36-19-9-17-8-14(2)28(41-5)27(39)22(17)25(36)26-32-24-23(31-30(43-13-44-31)15(3)29(24)45-16(4)38)21(37(26)20(19)10-34)11-42-33(40)18(35)12-46-32;11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13;/h6-10,12-13,25-28,33-34,40,49H,1,11,14,16-18H2,2-5H3,(H,45,50);6,8,18-21,25-26,32,39H,1,7,9,11-13,35H2,2-5H3;1-5H,(H,11,12);1H4/t25?,26-,27-,28-,33+,34?,40+;18?,19-,20-,21-,25+,26?,32+;;/m00../s1
• InChIKey: IFCPSMRZNDIALF-FIJSYXLQSA-N
• XLogP: 9.94
• TPSA: 414.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 11
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.81
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid?

The IUPAC name of [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid (CID 158680917) is [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid.

What is the SMILES notation for [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid?

The canonical SMILES for [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid is C.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SCC(N)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SCC(NC(=O)c3cc4ccccc4oc3=O)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.O=C(O)c1cc2ccccc2oc1=O.

What is the InChIKey of [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid?

The InChIKey is IFCPSMRZNDIALF-FIJSYXLQSA-N. The full InChI is InChI=1S/C43H40N4O11S.C33H36N4O8S.C10H6O4.CH4/c1-6-11-46-26-14-23-12-19(2)36(53-5)35(49)30(23)33(46)34-40-32-31(39-38(55-18-56-39)20(3)37(32)57-21(4)48)28(47(34)27(26)15-44)16-54-43(52)25(17-59-40)45-41(50)24-13-22-9-7-8-10-29(22)58-42(24)51;1-6-7-36-19-9-17-8-14(2)28(41-5)27(39)22(17)25(36)26-32-24-23(31-30(43-13-44-31)15(3)29(24)45-16(4)38)21(37(26)20(19)10-34)11-42-33(40)18(35)12-46-32;11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13;/h6-10,12-13,25-28,33-34,40,49H,1,11,14,16-18H2,2-5H3,(H,45,50);6,8,18-21,25-26,32,39H,1,7,9,11-13,35H2,2-5H3;1-5H,(H,11,12);1H4/t25?,26-,27-,28-,33+,34?,40+;18?,19-,20-,21-,25+,26?,32+;;/m00../s1.

What are the key properties of [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid?

[(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid has a molecular weight of 1675.81 g/mol, XLogP of 9.94, 11 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-30-prop-2-enyl-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;methane;2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 158680917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).