[(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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

C41H38N4O11S — CID 173471850

IUPAC[(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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
SMILESCOc1c(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](C#N)[C@@H](C2)N1C
InChIInChI=1S/C41H38N4O11S/c1-17-10-21-12-24-25(13-42)45-26-14-52-41(50)23(43-39(48)22-11-20-8-6-7-9-27(20)56-40(22)49)15-57-38(32(45)31(44(24)4)28(21)33(47)34(17)51-5)30-29(26)37-36(53-16-54-37)18(2)35(30)55-19(3)46/h6-11,23-26,31-32,38,47H,12,14-16H2,1-5H3,(H,43,48)/t23?,24-,25+,26+,31+,32-,38-/m1/s1
InChIKeyFXDABULRZQMNBM-AVNNDBEDSA-N
MW794.84 g/mol
LogP4.14
Rot. Bonds4

About [(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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,3S,11R,12R,14R)-12-cyano-5-hydroxy-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 173471850) has the molecular formula C41H38N4O11S and a molecular weight of 794.84 g/mol. Its IUPAC name is [(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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,3S,11R,12R,14R)-12-cyano-5-hydroxy-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 CID173471850
Molecular FormulaC41H38N4O11S
Molecular Weight794.84 g/mol
Exact Mass794.23
IUPAC Name[(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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
SMILESCOc1c(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](C#N)[C@@H](C2)N1C
InChIInChI=1S/C41H38N4O11S/c1-17-10-21-12-24-25(13-42)45-26-14-52-41(50)23(43-39(48)22-11-20-8-6-7-9-27(20)56-40(22)49)15-57-38(32(45)31(44(24)4)28(21)33(47)34(17)51-5)30-29(26)37-36(53-16-54-37)18(2)35(30)55-19(3)46/h6-11,23-26,31-32,38,47H,12,14-16H2,1-5H3,(H,43,48)/t23?,24-,25+,26+,31+,32-,38-/m1/s1
InChIKeyFXDABULRZQMNBM-AVNNDBEDSA-N
XLogP4.14
TPSA190.10 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.84
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

Analyze [(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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,3S,11R,12R,14R)-12-cyano-5-hydroxy-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 173471850) is [(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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,3S,11R,12R,14R)-12-cyano-5-hydroxy-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,3S,11R,12R,14R)-12-cyano-5-hydroxy-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](C#N)[C@@H](C2)N1C.
What is the InChIKey of [(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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 FXDABULRZQMNBM-AVNNDBEDSA-N. The full InChI is InChI=1S/C41H38N4O11S/c1-17-10-21-12-24-25(13-42)45-26-14-52-41(50)23(43-39(48)22-11-20-8-6-7-9-27(20)56-40(22)49)15-57-38(32(45)31(44(24)4)28(21)33(47)34(17)51-5)30-29(26)37-36(53-16-54-37)18(2)35(30)55-19(3)46/h6-11,23-26,31-32,38,47H,12,14-16H2,1-5H3,(H,43,48)/t23?,24-,25+,26+,31+,32-,38-/m1/s1.
What are the key properties of [(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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,3S,11R,12R,14R)-12-cyano-5-hydroxy-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 794.84 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-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 173471850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).