(2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol

C14H32N2O10 — CID 90956499

IUPAC(2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol
SMILESCNCC(O)[C@@H](O)[C@H](O)[C@H](O)C(O)[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H](O)CNC
InChIInChI=1S/C14H32N2O10/c1-15-3-6(18)8(20)10(22)11(23)13(25)14(26,5-17)12(24)9(21)7(19)4-16-2/h6-13,15-26H,3-5H2,1-2H3/t6?,7-,8+,9+,10-,11-,12-,13?,14+/m0/s1
InChIKeyLIOYPKDMTQRQDE-GVWHTXACSA-N
MW388.41 g/mol
LogP-6.96
Rot. Bonds13

About (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol

(2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol (PubChem CID 90956499) has the molecular formula C14H32N2O10 and a molecular weight of 388.41 g/mol. Its IUPAC name is (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol.

Molecular Properties

Compound Name(2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol
PubChem CID90956499
Molecular FormulaC14H32N2O10
Molecular Weight388.41 g/mol
Exact Mass388.21
IUPAC Name(2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol
SMILESCNCC(O)[C@@H](O)[C@H](O)[C@H](O)C(O)[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H](O)CNC
InChIInChI=1S/C14H32N2O10/c1-15-3-6(18)8(20)10(22)11(23)13(25)14(26,5-17)12(24)9(21)7(19)4-16-2/h6-13,15-26H,3-5H2,1-2H3/t6?,7-,8+,9+,10-,11-,12-,13?,14+/m0/s1
InChIKeyLIOYPKDMTQRQDE-GVWHTXACSA-N
XLogP-6.96
TPSA226.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500388.41
LogP ≤ 5-6.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol?
The IUPAC name of (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol (CID 90956499) is (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol.
What is the SMILES notation for (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol?
The canonical SMILES for (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol is CNCC(O)[C@@H](O)[C@H](O)[C@H](O)C(O)[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H](O)CNC.
What is the InChIKey of (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol?
The InChIKey is LIOYPKDMTQRQDE-GVWHTXACSA-N. The full InChI is InChI=1S/C14H32N2O10/c1-15-3-6(18)8(20)10(22)11(23)13(25)14(26,5-17)12(24)9(21)7(19)4-16-2/h6-13,15-26H,3-5H2,1-2H3/t6?,7-,8+,9+,10-,11-,12-,13?,14+/m0/s1.
What are the key properties of (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol?
(2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol has a molecular weight of 388.41 g/mol, XLogP of -6.96, 13 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol is sourced from PubChem (CID 90956499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).