[(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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

C32H37N3O10S — CID 173489906

About [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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

[(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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 (PubChem CID 173489906) has the molecular formula C32H37N3O10S and a molecular weight of 655.73 g/mol. Its IUPAC name is [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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.

Molecular Properties

• Compound Name: [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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
• PubChem CID: 173489906
• Molecular Formula: C32H37N3O10S
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.22
• IUPAC Name: [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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
• SMILES: COc1c(C)cc2c(c1O)[C@H]1[C@@H]3C4SC[C@H](NC(C)=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
• InChI: InChI=1S/C32H37N3O10S/c1-12-7-16-8-18-31(39)35-19-9-42-32(40)17(33-14(3)36)10-46-30(24(35)23(34(18)5)20(16)25(38)26(12)41-6)22-21(19)29-28(43-11-44-29)13(2)27(22)45-15(4)37/h7,17-19,23-24,30-31,38-39H,8-11H2,1-6H3,(H,33,36)/t17-,18-,19-,23-,24+,30?,31-/m0/s1
• InChIKey: HQIUFCSXLAWKBC-XWZURGTDSA-N
• XLogP: 2.16
• TPSA: 156.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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?

The IUPAC name of [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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 (CID 173489906) is [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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.

What is the SMILES notation for [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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?

The canonical SMILES for [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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 is COc1c(C)cc2c(c1O)[C@H]1[C@@H]3C4SC[C@H](NC(C)=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.

What is the InChIKey of [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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?

The InChIKey is HQIUFCSXLAWKBC-XWZURGTDSA-N. The full InChI is InChI=1S/C32H37N3O10S/c1-12-7-16-8-18-31(39)35-19-9-42-32(40)17(33-14(3)36)10-46-30(24(35)23(34(18)5)20(16)25(38)26(12)41-6)22-21(19)29-28(43-11-44-29)13(2)27(22)45-15(4)37/h7,17-19,23-24,30-31,38-39H,8-11H2,1-6H3,(H,33,36)/t17-,18-,19-,23-,24+,30?,31-/m0/s1.

What are the key properties of [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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?

[(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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 has a molecular weight of 655.73 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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 is sourced from PubChem (CID 173489906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).