[(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate

C39H41N3O9 — CID 89248754

IUPAC[(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCOCOc1c(OC)c(C)cc2c1C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COC(=O)/C=C/c4ccccc4)N3[C@@H](C#N)C(C2)N1C)OCO5
InChIInChI=1S/C39H41N3O9/c1-21-14-25-15-27-29(17-40)42-28(34(41(27)4)32(25)38(35(21)46-6)48-19-45-5)16-26-33(39-37(49-20-50-39)22(2)36(26)51-23(3)43)30(42)18-47-31(44)13-12-24-10-8-7-9-11-24/h7-14,27-30,34H,15-16,18-20H2,1-6H3/b13-12+/t27?,28?,29-,30-,34?/m0/s1
InChIKeyQVSDQHLIFDEQRU-GDVVJKIDSA-N
MW695.77 g/mol
LogP4.98
Rot. Bonds9

About [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate

[(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 89248754) has the molecular formula C39H41N3O9 and a molecular weight of 695.77 g/mol. Its IUPAC name is [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID89248754
Molecular FormulaC39H41N3O9
Molecular Weight695.77 g/mol
Exact Mass695.28
IUPAC Name[(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCOCOc1c(OC)c(C)cc2c1C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COC(=O)/C=C/c4ccccc4)N3[C@@H](C#N)C(C2)N1C)OCO5
InChIInChI=1S/C39H41N3O9/c1-21-14-25-15-27-29(17-40)42-28(34(41(27)4)32(25)38(35(21)46-6)48-19-45-5)16-26-33(39-37(49-20-50-39)22(2)36(26)51-23(3)43)30(42)18-47-31(44)13-12-24-10-8-7-9-11-24/h7-14,27-30,34H,15-16,18-20H2,1-6H3/b13-12+/t27?,28?,29-,30-,34?/m0/s1
InChIKeyQVSDQHLIFDEQRU-GDVVJKIDSA-N
XLogP4.98
TPSA129.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate (CID 89248754) is [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate is COCOc1c(OC)c(C)cc2c1C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COC(=O)/C=C/c4ccccc4)N3[C@@H](C#N)C(C2)N1C)OCO5.
What is the InChIKey of [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is QVSDQHLIFDEQRU-GDVVJKIDSA-N. The full InChI is InChI=1S/C39H41N3O9/c1-21-14-25-15-27-29(17-40)42-28(34(41(27)4)32(25)38(35(21)46-6)48-19-45-5)16-26-33(39-37(49-20-50-39)22(2)36(26)51-23(3)43)30(42)18-47-31(44)13-12-24-10-8-7-9-11-24/h7-14,27-30,34H,15-16,18-20H2,1-6H3/b13-12+/t27?,28?,29-,30-,34?/m0/s1.
What are the key properties of [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate?
[(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 695.77 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(13R,15R)-5-acetyloxy-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 89248754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).