Castanospermine

C₈H₁₅NO₄CAS 79831-76-8189.21 g/mol

Open in Covalent MOL file

Alcohol Tertiary amine

Properties

Molecular formula: C₈H₁₅NO₄
Molar mass: 189.21 g/mol
Exact mass: 189.1001 Da
Melting point: 202–208 °C (decomposes)
logP: -2.48Crippen estimate
Polar surface area: 84.2 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 0
Stereocentres: R, R, S, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

79831-76-8

SMILES

O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12

InChIKey

JDVVGAQPNNXQDW-TVNFTVLESA-N

InChI

InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

1,6,7,8-Indolizinetetrol, octahydro-, (1S,6S,7R,8R,8aR)-
1,6,7,8-Indolizinetetrol, octahydro-, [1S-(1α,6β,7α,8β,8aβ)]-
(1S,6S,7R,8R,8aR)-Octahydro-1,6,7,8-indolizinetetrol
(+)-Castanospermine
NSC 614552

Work with Castanospermine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Miglitol72432-03-244 % similar Miglustat72599-27-042 % similar (+-)-3-Quinuclidinol1619-34-732 % similar (R)-3-Quinuclidinol25333-42-032 % similar (S)-(+)-3-Quinuclidinol34583-34-132 % similar Sorbitol50-70-432 % similar Galactitol608-66-232 % similar Mannitol69-65-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

[(tert-Butoxycarbonyl)(methyl)amino]acetic acid13734-36-6 tert-Butoxycarbonylalanine15761-38-3 N-(Methoxycarbonyl)-3-methyl-L-valine162537-11-3 Dl-alpha-aminosuberic acid19641-59-9 4-tert-Butyl hydrogen L-aspartate3057-74-7 Boc-glycine methyl ester31954-27-5 Boc-β-alanine3303-84-2 Boc-dl-alanine3744-87-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia