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Secalciferol

CAT: 1596-AR-S10032-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S10032-04Size:100 Units
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CAS Number
55721-11-4
Molecular Formula
C27H44O3
Molecular Weight
416.65
API Name
Secalciferol

Chemical Information

Secalciferol

(24R)-24,25-dihydroxycalciol is a seco-cholestane, a hydroxy seco-steroid and a hydroxycalciol. It has a role as a human metabolite.

CAS Number55721-11-4
PubChem CID5283748
IUPAC Name(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP5
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity688
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1
InChIKey
FCKJYANJHNLEEP-XRWYNYHCSA-N
Chemical Structure
2D Structure
2D structure of Secalciferol
CAS: 55721-11-4
CID: 5283748
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass416.32904526
Monoisotopic Mass416.32904526
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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