5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C30H38N2O8 — CID 178146646

IUPAC5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC=CC(C)(O)C(O)CCC(O)(C=C)C(O)CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C30H38N2O8/c1-5-29(4,39)24(36)12-14-30(40,6-2)25(37)11-10-18(3)13-15-32-21-16-19(33)17-23(35)27(21)31-26-20(28(32)38)8-7-9-22(26)34/h5-9,13,16-17,24-25,31,33-37,39-40H,1-2,10-12,14-15H2,3-4H3/b18-13+
InChIKeyKBRUNNGNNZJNDP-QGOAFFKASA-N
MW554.64 g/mol
LogP3.59
Rot. Bonds12

About 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 178146646) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID178146646
Molecular FormulaC30H38N2O8
Molecular Weight554.64 g/mol
Exact Mass554.26
IUPAC Name5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC=CC(C)(O)C(O)CCC(O)(C=C)C(O)CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C30H38N2O8/c1-5-29(4,39)24(36)12-14-30(40,6-2)25(37)11-10-18(3)13-15-32-21-16-19(33)17-23(35)27(21)31-26-20(28(32)38)8-7-9-22(26)34/h5-9,13,16-17,24-25,31,33-37,39-40H,1-2,10-12,14-15H2,3-4H3/b18-13+
InChIKeyKBRUNNGNNZJNDP-QGOAFFKASA-N
XLogP3.59
TPSA173.95 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 53.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 178146646) is 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is C=CC(C)(O)C(O)CCC(O)(C=C)C(O)CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21.
What is the InChIKey of 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is KBRUNNGNNZJNDP-QGOAFFKASA-N. The full InChI is InChI=1S/C30H38N2O8/c1-5-29(4,39)24(36)12-14-30(40,6-2)25(37)11-10-18(3)13-15-32-21-16-19(33)17-23(35)27(21)31-26-20(28(32)38)8-7-9-22(26)34/h5-9,13,16-17,24-25,31,33-37,39-40H,1-2,10-12,14-15H2,3-4H3/b18-13+.
What are the key properties of 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 554.64 g/mol, XLogP of 3.59, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-7-ethenyl-6,7,10,11-tetrahydroxy-3,11-dimethyltrideca-2,12-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 178146646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).