[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate

C35H33N3O9 — CID 58025098

IUPAC[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
SMILESCOc1c(C)c(O)c2c(c1O)C1C3=Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COCc4ccccc4)N3[C@@H](C#N)C(C2=O)N1C)OCO5
InChIInChI=1S/C35H33N3O9/c1-16-29(40)26-25(31(42)33(16)43-5)27-21-11-20-24(35-34(45-15-46-35)17(2)32(20)47-18(3)39)23(14-44-13-19-9-7-6-8-10-19)38(21)22(12-36)28(30(26)41)37(27)4/h6-11,22-23,27-28,40,42H,13-15H2,1-5H3/t22-,23-,27?,28?/m0/s1
InChIKeyRZPYYJXFPCHQGX-UYTMDOHCSA-N
MW639.66 g/mol
LogP4.44
Rot. Bonds6

About [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate

[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate (PubChem CID 58025098) has the molecular formula C35H33N3O9 and a molecular weight of 639.66 g/mol. Its IUPAC name is [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate.

Molecular Properties

Compound Name[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
PubChem CID58025098
Molecular FormulaC35H33N3O9
Molecular Weight639.66 g/mol
Exact Mass639.22
IUPAC Name[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
SMILESCOc1c(C)c(O)c2c(c1O)C1C3=Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COCc4ccccc4)N3[C@@H](C#N)C(C2=O)N1C)OCO5
InChIInChI=1S/C35H33N3O9/c1-16-29(40)26-25(31(42)33(16)43-5)27-21-11-20-24(35-34(45-15-46-35)17(2)32(20)47-18(3)39)23(14-44-13-19-9-7-6-8-10-19)38(21)22(12-36)28(30(26)41)37(27)4/h6-11,22-23,27-28,40,42H,13-15H2,1-5H3/t22-,23-,27?,28?/m0/s1
InChIKeyRZPYYJXFPCHQGX-UYTMDOHCSA-N
XLogP4.44
TPSA151.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate?
The IUPAC name of [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate (CID 58025098) is [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate.
What is the SMILES notation for [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate?
The canonical SMILES for [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate is COc1c(C)c(O)c2c(c1O)C1C3=Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COCc4ccccc4)N3[C@@H](C#N)C(C2=O)N1C)OCO5.
What is the InChIKey of [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate?
The InChIKey is RZPYYJXFPCHQGX-UYTMDOHCSA-N. The full InChI is InChI=1S/C35H33N3O9/c1-16-29(40)26-25(31(42)33(16)43-5)27-21-11-20-24(35-34(45-15-46-35)17(2)32(20)47-18(3)39)23(14-44-13-19-9-7-6-8-10-19)38(21)22(12-36)28(30(26)41)37(27)4/h6-11,22-23,27-28,40,42H,13-15H2,1-5H3/t22-,23-,27?,28?/m0/s1.
What are the key properties of [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate?
[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate has a molecular weight of 639.66 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate is sourced from PubChem (CID 58025098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).