[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C35H46N4O8 — CID 118712069

IUPAC[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cccc(N)c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C35H46N4O8/c1-19-13-25-30(38-18-23-10-8-11-24(36)16-23)27(40)17-26(32(25)42)39-34(43)20(2)9-7-12-28(45-5)33(47-35(37)44)22(4)15-21(3)31(41)29(14-19)46-6/h7-12,15-17,19,21,28-29,31,33,38,41H,13-14,18,36H2,1-6H3,(H2,37,44)(H,39,43)/b12-7-,20-9+,22-15+/t19-,21+,28+,29+,31-,33+/m1/s1
InChIKeyLIKAOZFTDJLIBN-RAZKGVMASA-N
MW650.77 g/mol
LogP3.13
Rot. Bonds6

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 118712069) has the molecular formula C35H46N4O8 and a molecular weight of 650.77 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

Compound Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
PubChem CID118712069
Molecular FormulaC35H46N4O8
Molecular Weight650.77 g/mol
Exact Mass650.33
IUPAC Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cccc(N)c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C35H46N4O8/c1-19-13-25-30(38-18-23-10-8-11-24(36)16-23)27(40)17-26(32(25)42)39-34(43)20(2)9-7-12-28(45-5)33(47-35(37)44)22(4)15-21(3)31(41)29(14-19)46-6/h7-12,15-17,19,21,28-29,31,33,38,41H,13-14,18,36H2,1-6H3,(H2,37,44)(H,39,43)/b12-7-,20-9+,22-15+/t19-,21+,28+,29+,31-,33+/m1/s1
InChIKeyLIKAOZFTDJLIBN-RAZKGVMASA-N
XLogP3.13
TPSA192.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.77
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 118712069) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.
What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cccc(N)c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.
What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The InChIKey is LIKAOZFTDJLIBN-RAZKGVMASA-N. The full InChI is InChI=1S/C35H46N4O8/c1-19-13-25-30(38-18-23-10-8-11-24(36)16-23)27(40)17-26(32(25)42)39-34(43)20(2)9-7-12-28(45-5)33(47-35(37)44)22(4)15-21(3)31(41)29(14-19)46-6/h7-12,15-17,19,21,28-29,31,33,38,41H,13-14,18,36H2,1-6H3,(H2,37,44)(H,39,43)/b12-7-,20-9+,22-15+/t19-,21+,28+,29+,31-,33+/m1/s1.
What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 650.77 g/mol, XLogP of 3.13, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-aminophenyl)methylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 118712069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).