[(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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

C33H33Cl3N4O10S — CID 173496660

IUPAC[(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C33H33Cl3N4O10S/c1-12-5-15-6-16-18(7-37)40-19-8-46-31(43)17(39-32(44)47-10-33(34,35)36)9-51-30(24(40)23(38-16)20(15)25(42)26(12)45-4)22-21(19)29-28(48-11-49-29)13(2)27(22)50-14(3)41/h5,16-19,23-24,30,38,42H,6,8-11H2,1-4H3,(H,39,44)/t16-,17?,18-,19-,23-,24?,30+/m0/s1
InChIKeyVXVNQSWLYYZHIH-QIOBBPKNSA-N
MW784.07 g/mol
LogP4.35
Rot. Bonds4

About [(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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 173496660) has the molecular formula C33H33Cl3N4O10S and a molecular weight of 784.07 g/mol. Its IUPAC name is [(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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 CID173496660
Molecular FormulaC33H33Cl3N4O10S
Molecular Weight784.07 g/mol
Exact Mass782.10
IUPAC Name[(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C33H33Cl3N4O10S/c1-12-5-15-6-16-18(7-37)40-19-8-46-31(43)17(39-32(44)47-10-33(34,35)36)9-51-30(24(40)23(38-16)20(15)25(42)26(12)45-4)22-21(19)29-28(48-11-49-29)13(2)27(22)50-14(3)41/h5,16-19,23-24,30,38,42H,6,8-11H2,1-4H3,(H,39,44)/t16-,17?,18-,19-,23-,24?,30+/m0/s1
InChIKeyVXVNQSWLYYZHIH-QIOBBPKNSA-N
XLogP4.35
TPSA177.91 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.07
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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 173496660) is [(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.
What is the InChIKey of [(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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 VXVNQSWLYYZHIH-QIOBBPKNSA-N. The full InChI is InChI=1S/C33H33Cl3N4O10S/c1-12-5-15-6-16-18(7-37)40-19-8-46-31(43)17(39-32(44)47-10-33(34,35)36)9-51-30(24(40)23(38-16)20(15)25(42)26(12)45-4)22-21(19)29-28(48-11-49-29)13(2)27(22)50-14(3)41/h5,16-19,23-24,30,38,42H,6,8-11H2,1-4H3,(H,39,44)/t16-,17?,18-,19-,23-,24?,30+/m0/s1.
What are the key properties of [(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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 784.07 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(2,2,2-trichloroethoxycarbonylamino)-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 173496660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).