[(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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

C31H31N3O10S — CID 89039515

About [(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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 89039515) has the molecular formula C31H31N3O10S and a molecular weight of 637.67 g/mol. Its IUPAC name is [(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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: 89039515
• Molecular Formula: C31H31N3O10S
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.17
• IUPAC Name: [(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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)C1[C@@H]3[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
• InChI: InChI=1S/C31H31N3O10S/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/h15-18,22-23,30,36H,6,8-10H2,1-5H3/t15?,16-,17-,18?,22?,23+,30+/m0/s1
• InChIKey: XLNYAOLPFQEUNN-VMTVOUBXSA-N
• XLogP: 1.41
• TPSA: 164.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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 89039515) is [(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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)C1[C@@H]3[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.

What is the InChIKey of [(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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 XLNYAOLPFQEUNN-VMTVOUBXSA-N. The full InChI is InChI=1S/C31H31N3O10S/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/h15-18,22-23,30,36H,6,8-10H2,1-5H3/t15?,16-,17-,18?,22?,23+,30+/m0/s1.

What are the key properties of [(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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 637.67 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,12R,14R)-12-cyano-26-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxo-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 89039515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).