(9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione

C13H25NO7 — CID 147949232

IUPAC(9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione
SMILESCC(=O)C(N)CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H25NO7/c1-7(16)9(14)4-2-8(17)3-5-10(18)12(20)13(21)11(19)6-15/h9-13,15,18-21H,2-6,14H2,1H3/t9?,10-,11+,12+,13+/m0/s1
InChIKeyINHBMIDYJYLVRU-ONQCXXIWSA-N
MW307.34 g/mol
LogP-2.53
Rot. Bonds11

About (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione

(9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione (PubChem CID 147949232) has the molecular formula C13H25NO7 and a molecular weight of 307.34 g/mol. Its IUPAC name is (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione.

Molecular Properties

Compound Name(9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione
PubChem CID147949232
Molecular FormulaC13H25NO7
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name(9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione
SMILESCC(=O)C(N)CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H25NO7/c1-7(16)9(14)4-2-8(17)3-5-10(18)12(20)13(21)11(19)6-15/h9-13,15,18-21H,2-6,14H2,1H3/t9?,10-,11+,12+,13+/m0/s1
InChIKeyINHBMIDYJYLVRU-ONQCXXIWSA-N
XLogP-2.53
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione with MolForge

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Related Compounds

(8S,9R,10R,11R)-2-amino-8,9,10,11,12-pentahydroxy-5-oxododecanoic acid
CID 158149591
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxyheptan-2-one
CID 22797763
4,5,6,7,8-pentahydroxyoctanoic acid
CID 87558664
(3R)-3-aminoheptane-2,6-dione
CID 154592232
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(3S)-3-amino-4-hydroxybutan-2-one
CID 91337493
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
3-aminoheptane-2,6-dione;propane
CID 155584486
2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
CID 174545253

Frequently Asked Questions

What is the IUPAC name of (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione?
The IUPAC name of (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione (CID 147949232) is (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione.
What is the SMILES notation for (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione?
The canonical SMILES for (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione is CC(=O)C(N)CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione?
The InChIKey is INHBMIDYJYLVRU-ONQCXXIWSA-N. The full InChI is InChI=1S/C13H25NO7/c1-7(16)9(14)4-2-8(17)3-5-10(18)12(20)13(21)11(19)6-15/h9-13,15,18-21H,2-6,14H2,1H3/t9?,10-,11+,12+,13+/m0/s1.
What are the key properties of (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione?
(9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione has a molecular weight of 307.34 g/mol, XLogP of -2.53, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,11R,12R)-3-amino-9,10,11,12,13-pentahydroxytridecane-2,6-dione is sourced from PubChem (CID 147949232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).