[(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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

C33H36N4O9S — CID 89029856

IUPAC[(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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
SMILESCCC(=O)NC1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2C2NC(Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4
InChIInChI=1S/C33H36N4O9S/c1-6-21(39)35-18-11-47-32-24-23(31-30(44-12-45-31)14(3)29(24)46-15(4)38)20(10-43-33(18)41)37-19(9-34)17-8-16-7-13(2)28(42-5)27(40)22(16)25(36-17)26(32)37/h7,17-20,25-26,32,36,40H,6,8,10-12H2,1-5H3,(H,35,39)/t17?,18?,19-,20-,25?,26?,32+/m0/s1
InChIKeyPCGUICRSTOYBAW-VFDMWGFXSA-N
MW664.74 g/mol
LogP2.78
Rot. Bonds4

About [(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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 89029856) has the molecular formula C33H36N4O9S and a molecular weight of 664.74 g/mol. Its IUPAC name is [(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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 CID89029856
Molecular FormulaC33H36N4O9S
Molecular Weight664.74 g/mol
Exact Mass664.22
IUPAC Name[(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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
SMILESCCC(=O)NC1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2C2NC(Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4
InChIInChI=1S/C33H36N4O9S/c1-6-21(39)35-18-11-47-32-24-23(31-30(44-12-45-31)14(3)29(24)46-15(4)38)20(10-43-33(18)41)37-19(9-34)17-8-16-7-13(2)28(42-5)27(40)22(16)25(36-17)26(32)37/h7,17-20,25-26,32,36,40H,6,8,10-12H2,1-5H3,(H,35,39)/t17?,18?,19-,20-,25?,26?,32+/m0/s1
InChIKeyPCGUICRSTOYBAW-VFDMWGFXSA-N
XLogP2.78
TPSA168.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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 89029856) is [(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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 CCC(=O)NC1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2C2NC(Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.
What is the InChIKey of [(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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 PCGUICRSTOYBAW-VFDMWGFXSA-N. The full InChI is InChI=1S/C33H36N4O9S/c1-6-21(39)35-18-11-47-32-24-23(31-30(44-12-45-31)14(3)29(24)46-15(4)38)20(10-43-33(18)41)37-19(9-34)17-8-16-7-13(2)28(42-5)27(40)22(16)25(36-17)26(32)37/h7,17-20,25-26,32,36,40H,6,8,10-12H2,1-5H3,(H,35,39)/t17?,18?,19-,20-,25?,26?,32+/m0/s1.
What are the key properties of [(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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 664.74 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-26-(propanoylamino)-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 89029856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).