[(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate

C61H59N5O21S2 — CID 159708442

About [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate

[(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate (PubChem CID 159708442) has the molecular formula C61H59N5O21S2 and a molecular weight of 1262.29 g/mol. Its IUPAC name is [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate
• PubChem CID: 159708442
• Molecular Formula: C61H59N5O21S2
• Molecular Weight: 1262.29 g/mol
• Exact Mass: 1261.31
• IUPAC Name: [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)C1C3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C(C2)N1C.COC1=C(C)C(=O)C2=C(C1=O)C1C3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)C(C2)N1C
• InChI: InChI=1S/C31H29N3O10S.C30H30N2O11S/c1-11-24(37)14-6-15-16(7-32)34-17-8-41-31(39)18(36)9-45-30(23(34)22(33(15)4)19(14)25(38)27(11)40-5)21-20(17)29-28(42-10-43-29)12(2)26(21)44-13(3)35;1-10-22(35)13-6-14-29(37)32-15-7-40-30(38)16(34)8-44-28(21(32)20(31(14)4)17(13)23(36)25(10)39-5)19-18(15)27-26(41-9-42-27)11(2)24(19)43-12(3)33/h15-17,22-23,30H,6,8-10H2,1-5H3;14-15,20-21,28-29,37H,6-9H2,1-5H3/t15?,16-,17-,22?,23?,30+;14?,15-,20?,21?,28+,29-/m00/s1
• InChIKey: MYNGLVLGGJAOOE-SXCHDTIDSA-N
• XLogP: 2.67
• TPSA: 319.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.29
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate?

The IUPAC name of [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate (CID 159708442) is [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate.

What is the SMILES notation for [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate?

The canonical SMILES for [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate is COC1=C(C)C(=O)C2=C(C1=O)C1C3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C(C2)N1C.COC1=C(C)C(=O)C2=C(C1=O)C1C3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)C(C2)N1C.

What is the InChIKey of [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate?

The InChIKey is MYNGLVLGGJAOOE-SXCHDTIDSA-N. The full InChI is InChI=1S/C31H29N3O10S.C30H30N2O11S/c1-11-24(37)14-6-15-16(7-32)34-17-8-41-31(39)18(36)9-45-30(23(34)22(33(15)4)19(14)25(38)27(11)40-5)21-20(17)29-28(42-10-43-29)12(2)26(21)44-13(3)35;1-10-22(35)13-6-14-29(37)32-15-7-40-30(38)16(34)8-44-28(21(32)20(31(14)4)17(13)23(36)25(10)39-5)19-18(15)27-26(41-9-42-27)11(2)24(19)43-12(3)33/h15-17,22-23,30H,6,8-10H2,1-5H3;14-15,20-21,28-29,37H,6-9H2,1-5H3/t15?,16-,17-,22?,23?,30+;14?,15-,20?,21?,28+,29-/m00/s1.

What are the key properties of [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate?

[(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate has a molecular weight of 1262.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,12R,14R)-12-cyano-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate;[(1R,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,26,27-tetraoxo-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),6,15,20,22-pentaen-22-yl] acetate is sourced from PubChem (CID 159708442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).