(2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid

C31H59NO18 — CID 172642721

IUPAC(2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid
SMILESCCCCCCCCCCCCNC(=O)O.OCC1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)C(O)[C@H]3O)O[C@H](CO)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32O16.C13H27NO2/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17;1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16/h6-16,19-29H,1-5H2;14H,2-12H2,1H3,(H,15,16)/t6?,7-,8-,9-,10?,11?,12-,13?,14-,15-,16-,17-,18+;/m1./s1
InChIKeyINBXUGKLHVDJGE-IMSJOZPQSA-N
MW733.80 g/mol
LogP-3.39
Rot. Bonds20

About (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid

(2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid (PubChem CID 172642721) has the molecular formula C31H59NO18 and a molecular weight of 733.80 g/mol. Its IUPAC name is (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid.

Molecular Properties

Compound Name(2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid
PubChem CID172642721
Molecular FormulaC31H59NO18
Molecular Weight733.80 g/mol
Exact Mass733.37
IUPAC Name(2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid
SMILESCCCCCCCCCCCCNC(=O)O.OCC1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)C(O)[C@H]3O)O[C@H](CO)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32O16.C13H27NO2/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17;1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16/h6-16,19-29H,1-5H2;14H,2-12H2,1H3,(H,15,16)/t6?,7-,8-,9-,10?,11?,12-,13?,14-,15-,16-,17-,18+;/m1./s1
InChIKeyINBXUGKLHVDJGE-IMSJOZPQSA-N
XLogP-3.39
TPSA318.01 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.80
LogP ≤ 5-3.39
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid with MolForge

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Related Compounds

6-O-(N-Heptylcarbamoyl)-methyl-alpha-D-glucopyranoside
CID 2733955
[(1S)-1-[(1S,5S,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate
CID 44601724
(2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 171350249
(2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 171350502
methyl 6-O-(heptylcarbamoyl)-beta-L-altropyranoside
CID 155289268
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-[12-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonylamino]dodecyl]carbamate
CID 101003758
Methyl-6-o-(n-heptylcarbamoyl)-alpha-d-glucopyranoside
CID 3371070
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 11580832
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptylcarbamate
CID 15596345
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 22301569
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 25133774
CID 57548739
CID 57548739

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid?
The IUPAC name of (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid (CID 172642721) is (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid.
What is the SMILES notation for (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid?
The canonical SMILES for (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid is CCCCCCCCCCCCNC(=O)O.OCC1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)C(O)[C@H]3O)O[C@H](CO)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid?
The InChIKey is INBXUGKLHVDJGE-IMSJOZPQSA-N. The full InChI is InChI=1S/C18H32O16.C13H27NO2/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17;1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16/h6-16,19-29H,1-5H2;14H,2-12H2,1H3,(H,15,16)/t6?,7-,8-,9-,10?,11?,12-,13?,14-,15-,16-,17-,18+;/m1./s1.
What are the key properties of (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid?
(2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid has a molecular weight of 733.80 g/mol, XLogP of -3.39, 20 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-[(2S,3R,5R)-2-[[(2R,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dodecylcarbamic acid is sourced from PubChem (CID 172642721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).