1-alpha, 25-dihydroxyl-20-epi-22-oxa-24, 26 ,27-trihomovitamin D3

Status : experimental

Description

1-alpha, 25-dihydroxyl-20-epi-22-oxa-24, 26 ,27-trihomovitamin D3 is a solid. This compound belongs to the vitamin D and derivatives class of chemicals. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. It is known to target the vitamin D3 receptor.

Chemical Classification

This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing 8 isoprene units.

Triterpenoids

Organic compounds

Lipids and lipid-like molecules

Prenol lipids

Triterpenoids

Calculated Property

kind Value Source
logP 5.69 ALOGPS
logS -4.9 ALOGPS
Water Solubility 6.32e-03 g/l ALOGPS
logP 4.36 ChemAxon
IUPAC Name (1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol ChemAxon
Traditional IUPAC Name (1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol ChemAxon
Molecular Weight 460.689 ChemAxon
Monoisotopic Weight 460.355260024 ChemAxon
SMILES CCC(O)(CC)CCCO[C@@H](C)[C@H]1CC[C@@H]2C(CCC[C@@]12C)=C/C=C1/C[C@H](O)C[C@@H](O)C1=C ChemAxon
Molecular Formula C29H48O4 ChemAxon
InChI InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11-,23-12-/t21-,24-,25+,26+,27+,28-/m0/s1 ChemAxon
InChIKey InChIKey=KLZOTDOJMRMLDX-UWVZFVHNSA-N ChemAxon
Polar Surface Area (PSA) 69.92 ChemAxon
Refractivity 137.52 ChemAxon
Polarizability 56.07 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 14.25 ChemAxon
pKa (strongest basic) -2.8 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Vitamin D3 receptor : in Human