[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[6-[(4-chlorobenzoyl)amino]hexylamino]-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

C41H55ClN4O9 — CID 118719946

IUPAC[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[6-[(4-chlorobenzoyl)amino]hexylamino]-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(NCCCCCCNC(=O)c3ccc(Cl)cc3)=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/C41H55ClN4O9/c1-24-20-30-35(44-18-9-7-8-10-19-45-40(51)28-14-16-29(42)17-15-28)32(47)23-31(37(30)49)46-39(50)25(2)12-11-13-33(53-5)38(55-41(43)52)27(4)22-26(3)36(48)34(21-24)54-6/h11-17,22-24,26,33-34,36,38,44,48H,7-10,18-21H2,1-6H3,(H2,43,52)(H,45,51)(H,46,50)/b13-11-,25-12+,27-22+/t24-,26+,33+,34+,36-,38+/m1/s1
InChIKeyINSJQMJKRMPYKA-KPFXSXLESA-N
MW783.36 g/mol
LogP5.00
Rot. Bonds12

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[6-[(4-chlorobenzoyl)amino]hexylamino]-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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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 118719946) has the molecular formula C41H55ClN4O9 and a molecular weight of 783.36 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[6-[(4-chlorobenzoyl)amino]hexylamino]-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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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 CID118719946
Molecular FormulaC41H55ClN4O9
Molecular Weight783.36 g/mol
Exact Mass782.37
IUPAC Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[6-[(4-chlorobenzoyl)amino]hexylamino]-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(NCCCCCCNC(=O)c3ccc(Cl)cc3)=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/C41H55ClN4O9/c1-24-20-30-35(44-18-9-7-8-10-19-45-40(51)28-14-16-29(42)17-15-28)32(47)23-31(37(30)49)46-39(50)25(2)12-11-13-33(53-5)38(55-41(43)52)27(4)22-26(3)36(48)34(21-24)54-6/h11-17,22-24,26,33-34,36,38,44,48H,7-10,18-21H2,1-6H3,(H2,43,52)(H,45,51)(H,46,50)/b13-11-,25-12+,27-22+/t24-,26+,33+,34+,36-,38+/m1/s1
InChIKeyINSJQMJKRMPYKA-KPFXSXLESA-N
XLogP5.00
TPSA195.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.36
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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 118719946) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[6-[(4-chlorobenzoyl)amino]hexylamino]-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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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(NCCCCCCNC(=O)c3ccc(Cl)cc3)=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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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 INSJQMJKRMPYKA-KPFXSXLESA-N. The full InChI is InChI=1S/C41H55ClN4O9/c1-24-20-30-35(44-18-9-7-8-10-19-45-40(51)28-14-16-29(42)17-15-28)32(47)23-31(37(30)49)46-39(50)25(2)12-11-13-33(53-5)38(55-41(43)52)27(4)22-26(3)36(48)34(21-24)54-6/h11-17,22-24,26,33-34,36,38,44,48H,7-10,18-21H2,1-6H3,(H2,43,52)(H,45,51)(H,46,50)/b13-11-,25-12+,27-22+/t24-,26+,33+,34+,36-,38+/m1/s1.
What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[6-[(4-chlorobenzoyl)amino]hexylamino]-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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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 783.36 g/mol, XLogP of 5.00, 12 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-[6-[(4-chlorobenzoyl)amino]hexylamino]-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 118719946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).