[(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate

C42H39N5O9 — CID 173478743

IUPAC[(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate
SMILESCOc1c(C)cc2c(c1OC(C)=O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6cccc7cc(N)cc(c67)C4=O)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
InChIInChI=1S/C42H39N5O9/c1-18-10-23-12-28-30(15-43)47-29(35(45(28)5)33(23)40(36(18)52-6)56-21(4)49)14-26-34(39-38(53-17-54-39)19(2)37(26)55-20(3)48)31(47)16-46-41(50)25-9-7-8-22-11-24(44)13-27(32(22)25)42(46)51/h7-11,13,28-31,35H,12,14,16-17,44H2,1-6H3/t28-,29+,30+,31+,35+/m1/s1
InChIKeyCIYHUEDZSDOQJG-DDBQUSNFSA-N
MW757.80 g/mol
LogP4.69
Rot. Bonds5

About [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate

[(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate (PubChem CID 173478743) has the molecular formula C42H39N5O9 and a molecular weight of 757.80 g/mol. Its IUPAC name is [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate
PubChem CID173478743
Molecular FormulaC42H39N5O9
Molecular Weight757.80 g/mol
Exact Mass757.27
IUPAC Name[(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate
SMILESCOc1c(C)cc2c(c1OC(C)=O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6cccc7cc(N)cc(c67)C4=O)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
InChIInChI=1S/C42H39N5O9/c1-18-10-23-12-28-30(15-43)47-29(35(45(28)5)33(23)40(36(18)52-6)56-21(4)49)14-26-34(39-38(53-17-54-39)19(2)37(26)55-20(3)48)31(47)16-46-41(50)25-9-7-8-22-11-24(44)13-27(32(22)25)42(46)51/h7-11,13,28-31,35H,12,14,16-17,44H2,1-6H3/t28-,29+,30+,31+,35+/m1/s1
InChIKeyCIYHUEDZSDOQJG-DDBQUSNFSA-N
XLogP4.69
TPSA173.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.80
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate?
The IUPAC name of [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate (CID 173478743) is [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate.
What is the SMILES notation for [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate?
The canonical SMILES for [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate is COc1c(C)cc2c(c1OC(C)=O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6cccc7cc(N)cc(c67)C4=O)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.
What is the InChIKey of [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate?
The InChIKey is CIYHUEDZSDOQJG-DDBQUSNFSA-N. The full InChI is InChI=1S/C42H39N5O9/c1-18-10-23-12-28-30(15-43)47-29(35(45(28)5)33(23)40(36(18)52-6)56-21(4)49)14-26-34(39-38(53-17-54-39)19(2)37(26)55-20(3)48)31(47)16-46-41(50)25-9-7-8-22-11-24(44)13-27(32(22)25)42(46)51/h7-11,13,28-31,35H,12,14,16-17,44H2,1-6H3/t28-,29+,30+,31+,35+/m1/s1.
What are the key properties of [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate?
[(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate has a molecular weight of 757.80 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,13R,15R,16R)-22-acetyloxy-13-[(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-15-cyano-21-methoxy-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-5-yl] acetate is sourced from PubChem (CID 173478743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).