1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one

C74H88N4O7 — CID 143347354

IUPAC1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cc(C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN3c4cc(O)cc(O)c4N(CCc4ccccc4)c4c(O)cccc4C3C)cc(O)c2N(CCCc2ccccc2)c2c(O)cc(O)cc21
InChIInChI=1S/C74H88N4O7/c1-50(2)21-15-22-51(3)23-16-27-54(6)37-41-76-65-47-61(80)49-69(84)73(65)77(39-20-33-57-29-11-9-12-30-57)71-63(74(76)85)44-59(45-67(71)82)43-55(7)28-18-25-52(4)24-17-26-53(5)36-40-75-56(8)62-34-19-35-66(81)70(62)78(42-38-58-31-13-10-14-32-58)72-64(75)46-60(79)48-68(72)83/h9-14,19,21,23-24,28-32,34-37,44-49,56,79-84H,15-18,20,22,25-27,33,38-43H2,1-8H3/b51-23+,52-24+,53-36+,54-37+,55-28+
InChIKeyKVKJKYFRPXSTMG-FJDRPAHWSA-N
MW1145.54 g/mol
LogP17.97
Rot. Bonds25

About 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one

1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (PubChem CID 143347354) has the molecular formula C74H88N4O7 and a molecular weight of 1145.54 g/mol. Its IUPAC name is 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
PubChem CID143347354
Molecular FormulaC74H88N4O7
Molecular Weight1145.54 g/mol
Exact Mass1144.67
IUPAC Name1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cc(C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN3c4cc(O)cc(O)c4N(CCc4ccccc4)c4c(O)cccc4C3C)cc(O)c2N(CCCc2ccccc2)c2c(O)cc(O)cc21
InChIInChI=1S/C74H88N4O7/c1-50(2)21-15-22-51(3)23-16-27-54(6)37-41-76-65-47-61(80)49-69(84)73(65)77(39-20-33-57-29-11-9-12-30-57)71-63(74(76)85)44-59(45-67(71)82)43-55(7)28-18-25-52(4)24-17-26-53(5)36-40-75-56(8)62-34-19-35-66(81)70(62)78(42-38-58-31-13-10-14-32-58)72-64(75)46-60(79)48-68(72)83/h9-14,19,21,23-24,28-32,34-37,44-49,56,79-84H,15-18,20,22,25-27,33,38-43H2,1-8H3/b51-23+,52-24+,53-36+,54-37+,55-28+
InChIKeyKVKJKYFRPXSTMG-FJDRPAHWSA-N
XLogP17.97
TPSA151.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.54
LogP ≤ 517.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (CID 143347354) is 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cc(C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN3c4cc(O)cc(O)c4N(CCc4ccccc4)c4c(O)cccc4C3C)cc(O)c2N(CCCc2ccccc2)c2c(O)cc(O)cc21.
What is the InChIKey of 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is KVKJKYFRPXSTMG-FJDRPAHWSA-N. The full InChI is InChI=1S/C74H88N4O7/c1-50(2)21-15-22-51(3)23-16-27-54(6)37-41-76-65-47-61(80)49-69(84)73(65)77(39-20-33-57-29-11-9-12-30-57)71-63(74(76)85)44-59(45-67(71)82)43-55(7)28-18-25-52(4)24-17-26-53(5)36-40-75-56(8)62-34-19-35-66(81)70(62)78(42-38-58-31-13-10-14-32-58)72-64(75)46-60(79)48-68(72)83/h9-14,19,21,23-24,28-32,34-37,44-49,56,79-84H,15-18,20,22,25-27,33,38-43H2,1-8H3/b51-23+,52-24+,53-36+,54-37+,55-28+.
What are the key properties of 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 1145.54 g/mol, XLogP of 17.97, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10-trihydroxy-11-(3-phenylpropyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-8-[(2E,6E,10E)-2,6,10-trimethyl-12-[1,3,10-trihydroxy-6-methyl-11-(2-phenylethyl)-6H-benzo[b][1,4]benzodiazepin-5-yl]dodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 143347354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).