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

C21H23NO6 — CID 89198067

IUPACN-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC(=O)N[C@H]1CCc2cc(O)c(CO)c(CO)c2-c2ccc(CO)c(=O)cc21
InChIInChI=1S/C21H23NO6/c1-11(26)22-18-5-3-12-6-20(28)16(9-24)17(10-25)21(12)14-4-2-13(8-23)19(27)7-15(14)18/h2,4,6-7,18,23-25,28H,3,5,8-10H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyNOTHXVIUSXULRA-SFHVURJKSA-N
MW385.42 g/mol
LogP1.02
Rot. Bonds4

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

N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 89198067) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID89198067
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC NameN-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC(=O)N[C@H]1CCc2cc(O)c(CO)c(CO)c2-c2ccc(CO)c(=O)cc21
InChIInChI=1S/C21H23NO6/c1-11(26)22-18-5-3-12-6-20(28)16(9-24)17(10-25)21(12)14-4-2-13(8-23)19(27)7-15(14)18/h2,4,6-7,18,23-25,28H,3,5,8-10H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyNOTHXVIUSXULRA-SFHVURJKSA-N
XLogP1.02
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 155624540
2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 157110124
N-(3-hydroxy-1,2-dimethoxy-10-methylselanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 53329514
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91432451
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 89198067) is N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is CC(=O)N[C@H]1CCc2cc(O)c(CO)c(CO)c2-c2ccc(CO)c(=O)cc21.
What is the InChIKey of N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is NOTHXVIUSXULRA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO6/c1-11(26)22-18-5-3-12-6-20(28)16(9-24)17(10-25)21(12)14-4-2-13(8-23)19(27)7-15(14)18/h2,4,6-7,18,23-25,28H,3,5,8-10H2,1H3,(H,22,26)/t18-/m0/s1.
What are the key properties of N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 385.42 g/mol, XLogP of 1.02, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-3-hydroxy-1,2,10-tris(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 89198067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).