N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide

C28H36N2O8 — CID 71660263

IUPACN'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCCC(=O)NO)CC2
InChIInChI=1S/C28H36N2O8/c1-35-22-14-12-18-19(16-21(22)31)20(29-24(32)9-7-5-6-8-10-25(33)30-34)13-11-17-15-23(36-2)27(37-3)28(38-4)26(17)18/h12,14-16,20,34H,5-11,13H2,1-4H3,(H,29,32)(H,30,33)/t20-/m0/s1
InChIKeyOIBCAWLRNKTYRE-FQEVSTJZSA-N
MW528.60 g/mol
LogP3.70
Rot. Bonds12

About N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide

N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide (PubChem CID 71660263) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
PubChem CID71660263
Molecular FormulaC28H36N2O8
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC NameN'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCCC(=O)NO)CC2
InChIInChI=1S/C28H36N2O8/c1-35-22-14-12-18-19(16-21(22)31)20(29-24(32)9-7-5-6-8-10-25(33)30-34)13-11-17-15-23(36-2)27(37-3)28(38-4)26(17)18/h12,14-16,20,34H,5-11,13H2,1-4H3,(H,29,32)(H,30,33)/t20-/m0/s1
InChIKeyOIBCAWLRNKTYRE-FQEVSTJZSA-N
XLogP3.70
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide?
The IUPAC name of N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide (CID 71660263) is N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCCC(=O)NO)CC2.
What is the InChIKey of N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide?
The InChIKey is OIBCAWLRNKTYRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-35-22-14-12-18-19(16-21(22)31)20(29-24(32)9-7-5-6-8-10-25(33)30-34)13-11-17-15-23(36-2)27(37-3)28(38-4)26(17)18/h12,14-16,20,34H,5-11,13H2,1-4H3,(H,29,32)(H,30,33)/t20-/m0/s1.
What are the key properties of N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide?
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide has a molecular weight of 528.60 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide is sourced from PubChem (CID 71660263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).