11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C186H260N12O38 — CID 159616208

IUPAC11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC.C.C.C.C.C.C/C(=C\CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC(O)C(C)(C)O.C/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC(O)C(C)(O)CCC(O)C(C)(C)O.C/C=C/CN1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21.C=CC(C)N1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21.CC(C)(O)C(O)CCC(C)(O)C(O)CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21.CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2N(C=C(C)C)c2c(O)cc(O)cc21
InChIInChI=1S/3C32H40N2O4.C28H40N2O10.2C28H38N2O8.6CH4/c1-21(2)10-7-11-23(5)12-8-13-24(6)16-17-33-27-18-25(35)19-29(37)31(27)34(20-22(3)4)30-26(32(33)38)14-9-15-28(30)36;1-7-24(6)34-30-26(15-10-16-28(30)36)32(38)33(27-19-25(35)20-29(37)31(27)34)18-17-23(5)14-9-13-22(4)12-8-11-21(2)3;1-6-7-18-34-30-26(15-10-16-28(30)36)32(38)33(27-20-25(35)21-29(37)31(27)34)19-17-24(5)14-9-13-23(4)12-8-11-22(2)3;1-26(2,38)20(34)8-10-27(3,39)21(35)9-11-28(4,40)22(36)14-30-17-12-15(31)13-19(33)24(17)29-23-16(25(30)37)6-5-7-18(23)32;1-16(10-11-22(34)27(2,3)37)7-6-12-28(4,38)23(35)15-30-19-13-17(31)14-21(33)25(19)29-24-18(26(30)36)8-5-9-20(24)32;1-16(8-9-23(35)28(4,38)12-10-22(34)27(2,3)37)11-13-30-19-14-17(31)15-21(33)25(19)29-24-18(26(30)36)6-5-7-20(24)32;;;;;;/h9-10,12,14-16,18-20,35-37H,7-8,11,13,17H2,1-6H3;7,10-11,13,15-17,19-20,24,35-37H,1,8-9,12,14,18H2,2-6H3;6-7,10-11,13,15-17,20-21,35-37H,8-9,12,14,18-19H2,1-5H3;5-7,12-13,20-22,29,31-36,38-40H,8-11,14H2,1-4H3;5,7-9,13-14,22-23,29,31-35,37-38H,6,10-12,15H2,1-4H3;5-7,11,14-15,22-23,29,31-35,37-38H,8-10,12-13H2,1-4H3;6*1H4/b23-12+,24-16+;22-13+,23-17+;7-6+,23-13+,24-17+;;16-7+;16-11+;;;;;;
InChIKeyMNHWCUTZDAIZDP-BUAUWTBMSA-N
MW3272.17 g/mol
LogP35.79
Rot. Bonds60

About 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one

11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 159616208) has the molecular formula C186H260N12O38 and a molecular weight of 3272.17 g/mol. Its IUPAC name is 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID159616208
Molecular FormulaC186H260N12O38
Molecular Weight3272.17 g/mol
Exact Mass3269.88
IUPAC Name11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC.C.C.C.C.C.C/C(=C\CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC(O)C(C)(C)O.C/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC(O)C(C)(O)CCC(O)C(C)(C)O.C/C=C/CN1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21.C=CC(C)N1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21.CC(C)(O)C(O)CCC(C)(O)C(O)CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21.CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2N(C=C(C)C)c2c(O)cc(O)cc21
InChIInChI=1S/3C32H40N2O4.C28H40N2O10.2C28H38N2O8.6CH4/c1-21(2)10-7-11-23(5)12-8-13-24(6)16-17-33-27-18-25(35)19-29(37)31(27)34(20-22(3)4)30-26(32(33)38)14-9-15-28(30)36;1-7-24(6)34-30-26(15-10-16-28(30)36)32(38)33(27-19-25(35)20-29(37)31(27)34)18-17-23(5)14-9-13-22(4)12-8-11-21(2)3;1-6-7-18-34-30-26(15-10-16-28(30)36)32(38)33(27-20-25(35)21-29(37)31(27)34)19-17-24(5)14-9-13-23(4)12-8-11-22(2)3;1-26(2,38)20(34)8-10-27(3,39)21(35)9-11-28(4,40)22(36)14-30-17-12-15(31)13-19(33)24(17)29-23-16(25(30)37)6-5-7-18(23)32;1-16(10-11-22(34)27(2,3)37)7-6-12-28(4,38)23(35)15-30-19-13-17(31)14-21(33)25(19)29-24-18(26(30)36)8-5-9-20(24)32;1-16(8-9-23(35)28(4,38)12-10-22(34)27(2,3)37)11-13-30-19-14-17(31)15-21(33)25(19)29-24-18(26(30)36)6-5-7-20(24)32;;;;;;/h9-10,12,14-16,18-20,35-37H,7-8,11,13,17H2,1-6H3;7,10-11,13,15-17,19-20,24,35-37H,1,8-9,12,14,18H2,2-6H3;6-7,10-11,13,15-17,20-21,35-37H,8-9,12,14,18-19H2,1-5H3;5-7,12-13,20-22,29,31-36,38-40H,8-11,14H2,1-4H3;5,7-9,13-14,22-23,29,31-35,37-38H,6,10-12,15H2,1-4H3;5-7,11,14-15,22-23,29,31-35,37-38H,8-10,12-13H2,1-4H3;6*1H4/b23-12+,24-16+;22-13+,23-17+;7-6+,23-13+,24-17+;;16-7+;16-11+;;;;;;
InChIKeyMNHWCUTZDAIZDP-BUAUWTBMSA-N
XLogP35.79
TPSA815.03 Ų
H-Bond Donors35
H-Bond Acceptors44
Rotatable Bonds60
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003272.17
LogP ≤ 535.79
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one 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 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 159616208) is 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one is C.C.C.C.C.C.C/C(=C\CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC(O)C(C)(C)O.C/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC(O)C(C)(O)CCC(O)C(C)(C)O.C/C=C/CN1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21.C=CC(C)N1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21.CC(C)(O)C(O)CCC(C)(O)C(O)CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21.CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2N(C=C(C)C)c2c(O)cc(O)cc21.
What is the InChIKey of 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is MNHWCUTZDAIZDP-BUAUWTBMSA-N. The full InChI is InChI=1S/3C32H40N2O4.C28H40N2O10.2C28H38N2O8.6CH4/c1-21(2)10-7-11-23(5)12-8-13-24(6)16-17-33-27-18-25(35)19-29(37)31(27)34(20-22(3)4)30-26(32(33)38)14-9-15-28(30)36;1-7-24(6)34-30-26(15-10-16-28(30)36)32(38)33(27-19-25(35)20-29(37)31(27)34)18-17-23(5)14-9-13-22(4)12-8-11-21(2)3;1-6-7-18-34-30-26(15-10-16-28(30)36)32(38)33(27-20-25(35)21-29(37)31(27)34)19-17-24(5)14-9-13-23(4)12-8-11-22(2)3;1-26(2,38)20(34)8-10-27(3,39)21(35)9-11-28(4,40)22(36)14-30-17-12-15(31)13-19(33)24(17)29-23-16(25(30)37)6-5-7-18(23)32;1-16(10-11-22(34)27(2,3)37)7-6-12-28(4,38)23(35)15-30-19-13-17(31)14-21(33)25(19)29-24-18(26(30)36)8-5-9-20(24)32;1-16(8-9-23(35)28(4,38)12-10-22(34)27(2,3)37)11-13-30-19-14-17(31)15-21(33)25(19)29-24-18(26(30)36)6-5-7-20(24)32;;;;;;/h9-10,12,14-16,18-20,35-37H,7-8,11,13,17H2,1-6H3;7,10-11,13,15-17,19-20,24,35-37H,1,8-9,12,14,18H2,2-6H3;6-7,10-11,13,15-17,20-21,35-37H,8-9,12,14,18-19H2,1-5H3;5-7,12-13,20-22,29,31-36,38-40H,8-11,14H2,1-4H3;5,7-9,13-14,22-23,29,31-35,37-38H,6,10-12,15H2,1-4H3;5-7,11,14-15,22-23,29,31-35,37-38H,8-10,12-13H2,1-4H3;6*1H4/b23-12+,24-16+;22-13+,23-17+;7-6+,23-13+,24-17+;;16-7+;16-11+;;;;;;.
What are the key properties of 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 3272.17 g/mol, XLogP of 35.79, 60 rotatable bonds, 35 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(E)-but-2-enyl]-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;11-but-3-en-2-yl-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;5-(2,3,6,7,10,11-hexahydroxy-3,7,11-trimethyldodecyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one;methane;1,3,10-trihydroxy-11-(2-methylprop-1-enyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(E)-6,7,10,11-tetrahydroxy-3,7,11-trimethyldodec-2-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 159616208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).