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

C99H138N10O25 — CID 159281936

IUPAC[(4E,6Z,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCCCCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.CNCCCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccccc3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O
InChIInChI=1S/C35H43N3O9.C32H48N4O8.C32H47N3O8/c1-19-15-24-29(38-34(43)23-12-8-7-9-13-23)26(39)18-25(31(24)41)37-33(42)20(2)11-10-14-27(45-5)32(47-35(36)44)22(4)17-21(3)30(40)28(16-19)46-6;1-18-14-22-27(35-13-9-12-34-5)24(37)17-23(29(22)39)36-31(40)19(2)10-8-11-25(42-6)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-7;1-8-9-13-34-27-22-14-18(2)15-26(42-7)28(37)20(4)16-21(5)30(43-32(33)40)25(41-6)12-10-11-19(3)31(39)35-23(29(22)38)17-24(27)36/h7-14,17-19,21,27-28,30,32,40H,15-16H2,1-6H3,(H2,36,44)(H,37,42)(H,38,43);8,10-11,16-18,20,25-26,28,30,34-35,38H,9,12-15H2,1-7H3,(H2,33,41)(H,36,40);10-12,16-18,20,25-26,28,30,34,37H,8-9,13-15H2,1-7H3,(H2,33,40)(H,35,39)/b14-10-,20-11+,22-17+;11-8-,19-10+,21-16+;12-10-,19-11+,21-16+
InChIKeyKZAHCDRNCZXGKI-UDQACQRLSA-N
MW1868.24 g/mol
LogP8.30
Rot. Bonds20

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

[(4E,6Z,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 159281936) has the molecular formula C99H138N10O25 and a molecular weight of 1868.24 g/mol. Its IUPAC name is [(4E,6Z,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
PubChem CID159281936
Molecular FormulaC99H138N10O25
Molecular Weight1868.24 g/mol
Exact Mass1866.98
IUPAC Name[(4E,6Z,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCCCCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.CNCCCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccccc3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O
InChIInChI=1S/C35H43N3O9.C32H48N4O8.C32H47N3O8/c1-19-15-24-29(38-34(43)23-12-8-7-9-13-23)26(39)18-25(31(24)41)37-33(42)20(2)11-10-14-27(45-5)32(47-35(36)44)22(4)17-21(3)30(40)28(16-19)46-6;1-18-14-22-27(35-13-9-12-34-5)24(37)17-23(29(22)39)36-31(40)19(2)10-8-11-25(42-6)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-7;1-8-9-13-34-27-22-14-18(2)15-26(42-7)28(37)20(4)16-21(5)30(43-32(33)40)25(41-6)12-10-11-19(3)31(39)35-23(29(22)38)17-24(27)36/h7-14,17-19,21,27-28,30,32,40H,15-16H2,1-6H3,(H2,36,44)(H,37,42)(H,38,43);8,10-11,16-18,20,25-26,28,30,34-35,38H,9,12-15H2,1-7H3,(H2,33,41)(H,36,40);10-12,16-18,20,25-26,28,30,34,37H,8-9,13-15H2,1-7H3,(H2,33,40)(H,35,39)/b14-10-,20-11+,22-17+;11-8-,19-10+,21-16+;12-10-,19-11+,21-16+
InChIKeyKZAHCDRNCZXGKI-UDQACQRLSA-N
XLogP8.30
TPSA527.94 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001868.24
LogP ≤ 58.30
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 159281936) is [(4E,6Z,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CCCCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.CNCCCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccccc3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O.
What is the InChIKey of [(4E,6Z,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The InChIKey is KZAHCDRNCZXGKI-UDQACQRLSA-N. The full InChI is InChI=1S/C35H43N3O9.C32H48N4O8.C32H47N3O8/c1-19-15-24-29(38-34(43)23-12-8-7-9-13-23)26(39)18-25(31(24)41)37-33(42)20(2)11-10-14-27(45-5)32(47-35(36)44)22(4)17-21(3)30(40)28(16-19)46-6;1-18-14-22-27(35-13-9-12-34-5)24(37)17-23(29(22)39)36-31(40)19(2)10-8-11-25(42-6)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-7;1-8-9-13-34-27-22-14-18(2)15-26(42-7)28(37)20(4)16-21(5)30(43-32(33)40)25(41-6)12-10-11-19(3)31(39)35-23(29(22)38)17-24(27)36/h7-14,17-19,21,27-28,30,32,40H,15-16H2,1-6H3,(H2,36,44)(H,37,42)(H,38,43);8,10-11,16-18,20,25-26,28,30,34-35,38H,9,12-15H2,1-7H3,(H2,33,41)(H,36,40);10-12,16-18,20,25-26,28,30,34,37H,8-9,13-15H2,1-7H3,(H2,33,40)(H,35,39)/b14-10-,20-11+,22-17+;11-8-,19-10+,21-16+;12-10-,19-11+,21-16+.
What are the key properties of [(4E,6Z,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
[(4E,6Z,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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 1868.24 g/mol, XLogP of 8.30, 20 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,10E)-19-benzamido-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,10E)-19-(butylamino)-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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 159281936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).