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Previtamin D3 (>80%)

CAT: 0572-TRC-P713510-1MGSize: 1 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-P713510-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1173-13-3
Synonyms
(1S)-3-[(1Z)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-Dimethylhexyl]-2,3,3a,6,7,7a-hexahydro-7a-methyl-1H-inden-4-yl]ethenyl]-4-methyl-3-cyclohexen-1-ol; 9,10-Secocholesta-5(10),6,8-trien-3-ol, (3β,6Z)- (9CI); 9,10-Secocholesta-5(10),6,8-trien-3β-ol (8CI); Precalciferol (6CI); Previtamin D3 (7CI); Precalciferol3; Precholecalciferol; Previtamin D; Prächolecalciferol
Hazard Statement
Fatal if swallowed; UN number: UN2810; Packing Group: II
Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C(C)CC[C@H](O)C3
Molecular Formula
C27 H44 O
Molecular Weight
384.64
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1
Additionnal Information
IUPAC name: (1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

Previtamin D3

Previtamin D3 is a hydroxy seco-steroid which is an intermediate in the production of vitamin D3 in human skin. It has a role as a human metabolite. It is a secondary alcohol, a seco-cholestane, a hydroxy seco-steroid and a member of D3 vitamins.

CAS Number1173-13-3
PubChem CID5281058
IUPAC Name(1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
Molecular FormulaC27H44O
Molecular Weight384.6
XLogP7.7
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity622
SMILES
CC1=C(C[C@H](CC1)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1
InChIKey
YUGCAAVRZWBXEQ-WHTXLNIXSA-N
Chemical Structure
2D Structure
2D structure of Previtamin D3
CAS: 1173-13-3
CID: 5281058
Formula: C27H44O
MW: 384.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.6
XLogP37.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count7
Exact Mass384.339216023
Monoisotopic Mass384.339216023
Topological Polar Surface Area20.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity622
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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