[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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

C36H47N3O10 — CID 118712065

IUPAC[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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
SMILESCOc1cc(CNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)ccc1O
InChIInChI=1S/C36H47N3O10/c1-19-13-24-31(38-18-23-11-12-26(40)29(16-23)47-6)27(41)17-25(33(24)43)39-35(44)20(2)9-8-10-28(46-5)34(49-36(37)45)22(4)15-21(3)32(42)30(14-19)48-7/h8-12,15-17,19,21,28,30,32,34,38,40,42H,13-14,18H2,1-7H3,(H2,37,45)(H,39,44)/b10-8-,20-9+,22-15+/t19-,21+,28+,30+,32-,34+/m1/s1
InChIKeyCQCAXOZYOZYQKF-POYLTBSPSA-N
MW681.78 g/mol
LogP3.27
Rot. Bonds7

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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 118712065) has the molecular formula C36H47N3O10 and a molecular weight of 681.78 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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 CID118712065
Molecular FormulaC36H47N3O10
Molecular Weight681.78 g/mol
Exact Mass681.33
IUPAC Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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
SMILESCOc1cc(CNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)ccc1O
InChIInChI=1S/C36H47N3O10/c1-19-13-24-31(38-18-23-11-12-26(40)29(16-23)47-6)27(41)17-25(33(24)43)39-35(44)20(2)9-8-10-28(46-5)34(49-36(37)45)22(4)15-21(3)32(42)30(14-19)48-7/h8-12,15-17,19,21,28,30,32,34,38,40,42H,13-14,18H2,1-7H3,(H2,37,45)(H,39,44)/b10-8-,20-9+,22-15+/t19-,21+,28+,30+,32-,34+/m1/s1
InChIKeyCQCAXOZYOZYQKF-POYLTBSPSA-N
XLogP3.27
TPSA195.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.78
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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 118712065) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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 COc1cc(CNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)ccc1O.
What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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 CQCAXOZYOZYQKF-POYLTBSPSA-N. The full InChI is InChI=1S/C36H47N3O10/c1-19-13-24-31(38-18-23-11-12-26(40)29(16-23)47-6)27(41)17-25(33(24)43)39-35(44)20(2)9-8-10-28(46-5)34(49-36(37)45)22(4)15-21(3)32(42)30(14-19)48-7/h8-12,15-17,19,21,28,30,32,34,38,40,42H,13-14,18H2,1-7H3,(H2,37,45)(H,39,44)/b10-8-,20-9+,22-15+/t19-,21+,28+,30+,32-,34+/m1/s1.
What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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 681.78 g/mol, XLogP of 3.27, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[(4-hydroxy-3-methoxyphenyl)methylamino]-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 118712065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).