chempirical

Inecalcitol

C26H40O3CAS 163217-09-2400.60 g/mol

Open in Covalent MOL file
OHOHHO
AlcoholAlkeneAlkyne

Properties

Molecular formula
C26H40O3
Molar mass
400.60 g/mol
Exact mass
400.2977 Da
logP
4.76Crippen estimate
Polar surface area
60.7 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Stereocentres
R, R, R, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
163217-09-2
SMILES
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChIKey
HHGRMHMXKPQNGF-WNSNRMDMSA-N
InChI
InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1

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

Same formula

Testosterone enanthate315-37-7

Elsewhere

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