N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide

C18H27NO10 — CID 22842147

IUPACN-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide
SMILESCCCC(=O)N[C@@H](C(=O)C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@H](O)C(O)C(C)=O
InChIInChI=1S/C18H27NO10/c1-6-7-12(24)19-15(13(25)8(2)20)17(28,10(4)22)18(29,11(5)23)16(27)14(26)9(3)21/h14-16,26-29H,6-7H2,1-5H3,(H,19,24)/t14?,15-,16+,17+,18-/m0/s1
InChIKeyPHQLCWKJKHAZPT-WBUQSJCKSA-N
MW417.41 g/mol
LogP-2.62
Rot. Bonds12

About N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide

N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide (PubChem CID 22842147) has the molecular formula C18H27NO10 and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide.

Molecular Properties

Compound NameN-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide
PubChem CID22842147
Molecular FormulaC18H27NO10
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC NameN-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide
SMILESCCCC(=O)N[C@@H](C(=O)C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@H](O)C(O)C(C)=O
InChIInChI=1S/C18H27NO10/c1-6-7-12(24)19-15(13(25)8(2)20)17(28,10(4)22)18(29,11(5)23)16(27)14(26)9(3)21/h14-16,26-29H,6-7H2,1-5H3,(H,19,24)/t14?,15-,16+,17+,18-/m0/s1
InChIKeyPHQLCWKJKHAZPT-WBUQSJCKSA-N
XLogP-2.62
TPSA195.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide 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

3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
CID 174490725
(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid
CID 141451459
ethane;N-propan-2-ylbutanamide
CID 169175258
N-[(2R)-1-amino-1-oxopropan-2-yl]butanamide
CID 54110104
3-hydroxyheptane-2,4-dione
CID 102113596
N-(1-chloro-2,2,2-trifluoroethyl)butanamide
CID 122468683
N-(1-sulfanylpropyl)butanamide
CID 154492775
N-(2-oxo-6-propyldecan-3-yl)butanamide
CID 170060922
N-sulfanylbutanamide
CID 18680505
N-(4,4,4-trifluorobutan-2-yl)butanamide
CID 104854905
3-(butanoylamino)-2-oxohexanoic acid
CID 57033030
diethyl 2-(butanoylamino)propanedioate
CID 13130446

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide?
The IUPAC name of N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide (CID 22842147) is N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide.
What is the SMILES notation for N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide?
The canonical SMILES for N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide is CCCC(=O)N[C@@H](C(=O)C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@H](O)C(O)C(C)=O.
What is the InChIKey of N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide?
The InChIKey is PHQLCWKJKHAZPT-WBUQSJCKSA-N. The full InChI is InChI=1S/C18H27NO10/c1-6-7-12(24)19-15(13(25)8(2)20)17(28,10(4)22)18(29,11(5)23)16(27)14(26)9(3)21/h14-16,26-29H,6-7H2,1-5H3,(H,19,24)/t14?,15-,16+,17+,18-/m0/s1.
What are the key properties of N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide?
N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide has a molecular weight of 417.41 g/mol, XLogP of -2.62, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide is sourced from PubChem (CID 22842147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).