Secalciferol Related Compound 3

CAT: 1596-AR-S10036-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-S10036-01Size:10 Units

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CAS Number

185997-26-6

Molecular Formula

C13H24O2

Molecular Weight

212.33

API Name

Secalciferol

Chemical Information

(1R,3aR,7aR)-1-((S)-1-hydroxypropan-2-yl)-7a-Methyloctahydro-1H-inden-4-ol

CAS Number	185997-26-6
PubChem CID	12020542
IUPAC Name	(1R,3aR,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
Molecular Formula	C13H24O2
Molecular Weight	212.33
XLogP	2.6
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	229

SMILES

C[C@H](CO)[C@H]1CC[C@@H]2[C@@]1(CCCC2O)C

InChI

InChI=1S/C13H24O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h9-12,14-15H,3-8H2,1-2H3/t9-,10-,11+,12?,13-/m1/s1

InChIKey

FUBPRYXDIHQLGH-OCIKQUFWSA-N

Chemical Structure

2D Structure

CAS: 185997-26-6

CID: 12020542

Formula: C13H24O2

MW: 212.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.33
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	212.177630004
Monoisotopic Mass	212.177630004
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-S10037-01	Secalciferol Related Compound 4
AR-S10035-01	Secalciferol Related Compound 2
AR-S10034-01	Secalciferol Related Compound 1
AR-S10032-01	Secalciferol
AR-L01153-01	Lansoprazole Related Compound 3
AR-I04170-01	Isothiazole Related Compound 3
AR-E10220-01	Eribulin Related Compound 3
AR-D01712-01	Diclofenac Related Compound 3
AR-C08691-01	Cycloserine Related Compound 3
AR-A01039-01	Abiraterone Related Compound 3

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