[(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate

C32H31N3O9S — CID 163905584

About [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate

[(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate (PubChem CID 163905584) has the molecular formula C32H31N3O9S and a molecular weight of 633.68 g/mol. Its IUPAC name is [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate
• PubChem CID: 163905584
• Molecular Formula: C32H31N3O9S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.18
• IUPAC Name: [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SCC(=O)C(=O)OC5CC5(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C32H31N3O9S/c1-12-6-15-7-16-17(9-33)35-24(23(34(16)4)20(15)25(38)26(12)40-5)30-21-22(32(35)8-19(32)44-31(39)18(37)10-45-30)29-28(41-11-42-29)13(2)27(21)43-14(3)36/h6,16-17,19,23-24,30,38H,7-8,10-11H2,1-5H3/t16-,17-,19?,23+,24?,30+,32?/m0/s1
• InChIKey: QNPKGEKDFRBWHP-POABUTEKSA-N
• XLogP: 2.73
• TPSA: 147.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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 [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate?

The IUPAC name of [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate (CID 163905584) is [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate.

What is the SMILES notation for [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate?

The canonical SMILES for [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SCC(=O)C(=O)OC5CC5(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate?

The InChIKey is QNPKGEKDFRBWHP-POABUTEKSA-N. The full InChI is InChI=1S/C32H31N3O9S/c1-12-6-15-7-16-17(9-33)35-24(23(34(16)4)20(15)25(38)26(12)40-5)30-21-22(32(35)8-19(32)44-31(39)18(37)10-45-30)29-28(41-11-42-29)13(2)27(21)43-14(3)36/h6,16-17,19,23-24,30,38H,7-8,10-11H2,1-5H3/t16-,17-,19?,23+,24?,30+,32?/m0/s1.

What are the key properties of [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate?

[(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate has a molecular weight of 633.68 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,12R,14R)-3-cyano-10-hydroxy-9-methoxy-8,17,31-trimethyl-27,28-dioxo-19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaen-16-yl] acetate is sourced from PubChem (CID 163905584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).