3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C29H40N2O7 — CID 163646659

IUPAC3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC/C(=C\CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2c(C)cc(O)cc21)CCC(O)C(C)(C)O
InChIInChI=1S/C29H40N2O7/c1-17(11-12-23(34)28(3,4)37)8-7-13-29(5,38)24(35)16-31-21-15-19(32)14-18(2)25(21)30-26-20(27(31)36)9-6-10-22(26)33/h6,8-10,14-15,23-24,30,32-35,37-38H,7,11-13,16H2,1-5H3/b17-8+
InChIKeyIIUGBWXLVGVORV-CAOOACKPSA-N
MW528.65 g/mol
LogP3.86
Rot. Bonds10

About 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one

3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 163646659) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID163646659
Molecular FormulaC29H40N2O7
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Name3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC/C(=C\CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2c(C)cc(O)cc21)CCC(O)C(C)(C)O
InChIInChI=1S/C29H40N2O7/c1-17(11-12-23(34)28(3,4)37)8-7-13-29(5,38)24(35)16-31-21-15-19(32)14-18(2)25(21)30-26-20(27(31)36)9-6-10-22(26)33/h6,8-10,14-15,23-24,30,32-35,37-38H,7,11-13,16H2,1-5H3/b17-8+
InChIKeyIIUGBWXLVGVORV-CAOOACKPSA-N
XLogP3.86
TPSA153.72 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 53.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 163646659) is 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one is C/C(=C\CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2c(C)cc(O)cc21)CCC(O)C(C)(C)O.
What is the InChIKey of 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is IIUGBWXLVGVORV-CAOOACKPSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-17(11-12-23(34)28(3,4)37)8-7-13-29(5,38)24(35)16-31-21-15-19(32)14-18(2)25(21)30-26-20(27(31)36)9-6-10-22(26)33/h6,8-10,14-15,23-24,30,32-35,37-38H,7,11-13,16H2,1-5H3/b17-8+.
What are the key properties of 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 528.65 g/mol, XLogP of 3.86, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dihydroxy-1-methyl-5-[(E)-2,3,10,11-tetrahydroxy-3,7,11-trimethyldodec-6-enyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 163646659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).