[(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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

C40H39N3O12S — CID 59744143

About [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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 59744143) has the molecular formula C40H39N3O12S and a molecular weight of 785.83 g/mol. Its IUPAC name is [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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: [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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: 59744143
• Molecular Formula: C40H39N3O12S
• Molecular Weight: 785.83 g/mol
• Exact Mass: 785.23
• IUPAC Name: [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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]3[C@@H]4SCC(NC(=O)c5cc6ccccc6oc5=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/C40H39N3O12S/c1-16-10-20-12-23-38(47)43-24-13-51-40(49)22(41-37(46)21-11-19-8-6-7-9-25(19)55-39(21)48)14-56-36(30(43)29(42(23)4)26(20)31(45)32(16)50-5)28-27(24)35-34(52-15-53-35)17(2)33(28)54-18(3)44/h6-11,22-24,29-30,36,38,45,47H,12-15H2,1-5H3,(H,41,46)/t22?,23-,24-,29-,30-,36-,38+/m1/s1
• InChIKey: JZLWAOBFYMSDDS-JQASIQHQSA-N
• XLogP: 3.56
• TPSA: 186.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.83
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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 [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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 59744143) is [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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 [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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 [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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]3[C@@H]4SCC(NC(=O)c5cc6ccccc6oc5=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 [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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 JZLWAOBFYMSDDS-JQASIQHQSA-N. The full InChI is InChI=1S/C40H39N3O12S/c1-16-10-20-12-23-38(47)43-24-13-51-40(49)22(41-37(46)21-11-19-8-6-7-9-25(19)55-39(21)48)14-56-36(30(43)29(42(23)4)26(20)31(45)32(16)50-5)28-27(24)35-34(52-15-53-35)17(2)33(28)54-18(3)44/h6-11,22-24,29-30,36,38,45,47H,12-15H2,1-5H3,(H,41,46)/t22?,23-,24-,29-,30-,36-,38+/m1/s1.

What are the key properties of [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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 785.83 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-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 59744143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).