Isovitamin D2 - CAS 51744-67-3

Catalog:	BB060501
Product Name:	Isovitamin D2
CAS:	51744-67-3
Synonyms:	(1S,5E)-4-Methyl-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-3-cyclohexen-1-ol; (3β,5E,7E,22E)-9,10-Secoergosta-1(10),5,7,22-tetraen-3-ol

Technical Data

IUPAC Name:	(1S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohex-3-en-1-ol
Description:	Isovitamin D2 is an intermediate in the synthesis of Isotachysterol (I902450), which is a vitamin D analog.
Molecular Weight:	396.65
Molecular Formula:	C28H44O
Canonical SMILES:	CC1=CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O
InChI:	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-13,19-20,22,25-27,29H,7-8,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1
InChI Key:	FCMWDJYLKCTYIU-VLOQVYPSSA-N
Solubility:	Dichloromethane
Appearance:	Yellow Solid
References:	Seamark, D.A., et al. J. Steroid Biochem., 13, 1057 (1980),.

Complexity:	691
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	6
Defined Bond Stereocenter Count:	3
Exact Mass:	396.339216023
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	396.339216023
Rotatable Bond Count:	5
Topological Polar Surface Area:	20.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	7.4