methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate

C44H55N3O7 — CID 71261142

IUPACmethyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2C(C#N)=C(N)N1C)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C44H55N3O7/c1-23(2)13-12-18-42(8)19-17-28-36(53-42)27(15-14-24(3)4)38-33(37(28)51-10)35-34-32(30(22-45)40(46)47(35)9)29-21-31(25(5)6)44(34,54-38)43(50,39(29)48)20-16-26(7)41(49)52-11/h13-14,16-17,19,25,29,31-32,50H,12,15,18,20-21,46H2,1-11H3/b26-16-
InChIKeySBOFWFKRSZKPCS-QQXSKIMKSA-N
MW737.94 g/mol
LogP7.33
Rot. Bonds10

About methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate (PubChem CID 71261142) has the molecular formula C44H55N3O7 and a molecular weight of 737.94 g/mol. Its IUPAC name is methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate
PubChem CID71261142
Molecular FormulaC44H55N3O7
Molecular Weight737.94 g/mol
Exact Mass737.40
IUPAC Namemethyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2C(C#N)=C(N)N1C)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C44H55N3O7/c1-23(2)13-12-18-42(8)19-17-28-36(53-42)27(15-14-24(3)4)38-33(37(28)51-10)35-34-32(30(22-45)40(46)47(35)9)29-21-31(25(5)6)44(34,54-38)43(50,39(29)48)20-16-26(7)41(49)52-11/h13-14,16-17,19,25,29,31-32,50H,12,15,18,20-21,46H2,1-11H3/b26-16-
InChIKeySBOFWFKRSZKPCS-QQXSKIMKSA-N
XLogP7.33
TPSA144.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.94
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate 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 methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate (CID 71261142) is methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2C(C#N)=C(N)N1C)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate?
The InChIKey is SBOFWFKRSZKPCS-QQXSKIMKSA-N. The full InChI is InChI=1S/C44H55N3O7/c1-23(2)13-12-18-42(8)19-17-28-36(53-42)27(15-14-24(3)4)38-33(37(28)51-10)35-34-32(30(22-45)40(46)47(35)9)29-21-31(25(5)6)44(34,54-38)43(50,39(29)48)20-16-26(7)41(49)52-11/h13-14,16-17,19,25,29,31-32,50H,12,15,18,20-21,46H2,1-11H3/b26-16-.
What are the key properties of methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate has a molecular weight of 737.94 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-amino-16-cyano-20-hydroxy-11-methoxy-7,14-dimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-21-propan-2-yl-2,6-dioxa-14-azahexacyclo[16.2.2.11,13.03,12.05,10.017,23]tricosa-3,5(10),8,11,13(23),15-hexaen-20-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).