2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione

C18H36N2O12 — CID 142663246

IUPAC2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione
SMILESCNCC(O)C(O)C(O)C(O)C(O)C(=O)CCC(=O)C(O)C(O)C(O)C(O)C(O)CNC
InChIInChI=1S/C18H36N2O12/c1-19-5-9(23)13(27)17(31)15(29)11(25)7(21)3-4-8(22)12(26)16(30)18(32)14(28)10(24)6-20-2/h9-20,23-32H,3-6H2,1-2H3
InChIKeyYCLODTJHPMZYIS-UHFFFAOYSA-N
MW472.49 g/mol
LogP-7.05
Rot. Bonds17

About 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione

2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione (PubChem CID 142663246) has the molecular formula C18H36N2O12 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione.

Molecular Properties

Compound Name2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione
PubChem CID142663246
Molecular FormulaC18H36N2O12
Molecular Weight472.49 g/mol
Exact Mass472.23
IUPAC Name2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione
SMILESCNCC(O)C(O)C(O)C(O)C(O)C(=O)CCC(=O)C(O)C(O)C(O)C(O)C(O)CNC
InChIInChI=1S/C18H36N2O12/c1-19-5-9(23)13(27)17(31)15(29)11(25)7(21)3-4-8(22)12(26)16(30)18(32)14(28)10(24)6-20-2/h9-20,23-32H,3-6H2,1-2H3
InChIKeyYCLODTJHPMZYIS-UHFFFAOYSA-N
XLogP-7.05
TPSA260.50 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.49
LogP ≤ 5-7.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione 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

carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 158653369
(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185
(2R,3R,4R,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104697
(2S,3R,4S,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104696
(2S,3S)-1,4-bis(methylamino)butane-2,3-diol
CID 100939749
hydrazine;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 161070671
calcium;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173199422
azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
CID 172742927
(2R,3S,4R)-5-(methylamino)pentane-1,2,3,4-tetrol
CID 59973525
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione?
The IUPAC name of 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione (CID 142663246) is 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione.
What is the SMILES notation for 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione?
The canonical SMILES for 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione is CNCC(O)C(O)C(O)C(O)C(O)C(=O)CCC(=O)C(O)C(O)C(O)C(O)C(O)CNC.
What is the InChIKey of 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione?
The InChIKey is YCLODTJHPMZYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O12/c1-19-5-9(23)13(27)17(31)15(29)11(25)7(21)3-4-8(22)12(26)16(30)18(32)14(28)10(24)6-20-2/h9-20,23-32H,3-6H2,1-2H3.
What are the key properties of 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione?
2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione has a molecular weight of 472.49 g/mol, XLogP of -7.05, 17 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,11,12,13,14,15-decahydroxy-1,16-bis(methylamino)hexadecane-7,10-dione is sourced from PubChem (CID 142663246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).