N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide

C12H23NO9 — CID 90896461

IUPACN-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide
SMILESCCC(=O)NC(C(=O)C(O)C(O)CO)C(O)C(O)C(O)CO
InChIInChI=1S/C12H23NO9/c1-2-7(18)13-8(11(21)9(19)5(16)3-14)12(22)10(20)6(17)4-15/h5-6,8-11,14-17,19-21H,2-4H2,1H3,(H,13,18)
InChIKeyCGJVDMAOQXBUHU-UHFFFAOYSA-N
MW325.31 g/mol
LogP-4.76
Rot. Bonds10

About N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide

N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide (PubChem CID 90896461) has the molecular formula C12H23NO9 and a molecular weight of 325.31 g/mol. Its IUPAC name is N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide.

Molecular Properties

Compound NameN-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide
PubChem CID90896461
Molecular FormulaC12H23NO9
Molecular Weight325.31 g/mol
Exact Mass325.14
IUPAC NameN-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide
SMILESCCC(=O)NC(C(=O)C(O)C(O)CO)C(O)C(O)C(O)CO
InChIInChI=1S/C12H23NO9/c1-2-7(18)13-8(11(21)9(19)5(16)3-14)12(22)10(20)6(17)4-15/h5-6,8-11,14-17,19-21H,2-4H2,1H3,(H,13,18)
InChIKeyCGJVDMAOQXBUHU-UHFFFAOYSA-N
XLogP-4.76
TPSA187.78 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.31
LogP ≤ 5-4.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-propanoylhexanamide
CID 18658603
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
heptane-1,2,3,4,5-pentol
CID 21365644
(2R,3R,4S,5S)-heptane-1,2,3,4,5-pentol
CID 118101621
N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide
CID 171378058
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958
(2R,3S,4R,5R)-N-[(2S)-butan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 92974319
N'-(3,4,5-trihydroxy-2-oxopentyl)propanehydrazide
CID 140531712
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide?
The IUPAC name of N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide (CID 90896461) is N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide.
What is the SMILES notation for N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide?
The canonical SMILES for N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide is CCC(=O)NC(C(=O)C(O)C(O)CO)C(O)C(O)C(O)CO.
What is the InChIKey of N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide?
The InChIKey is CGJVDMAOQXBUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO9/c1-2-7(18)13-8(11(21)9(19)5(16)3-14)12(22)10(20)6(17)4-15/h5-6,8-11,14-17,19-21H,2-4H2,1H3,(H,13,18).
What are the key properties of N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide?
N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide has a molecular weight of 325.31 g/mol, XLogP of -4.76, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide is sourced from PubChem (CID 90896461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).