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Vitamin D3 Beta-D-Glucuronide, >90%

CAT: 0572-TRC-V676050-1MGSize: 1 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-V676050-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
57918-08-8
Hazard Statement
Harmful if inhaled.
Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)\CCC[C@]12C
Molecular Formula
C33 H52 O7
Molecular Weight
560.76
InChI
InChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13-/t21-,24+,25-,26+,27+,28+,29-,30+,32-,33-/m1/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

Cholecalciferol Glucuronide
CAS Number57918-08-8
PubChem CID57369766
IUPAC Name(3S,4S,5S,6R)-6-[(1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC33H52O7
Molecular Weight560.8
XLogP6.6
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity970
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O[C@H]4[C@H]([C@H]([C@@H](C(O4)C(=O)O)O)O)O)C
InChI
InChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/t21-,24+,25-,26+,27+,28+,29+,30?,32-,33-/m1/s1
InChIKey
HSMHKPFJPOTDCW-QNSBVHRBSA-N
Chemical Structure
2D Structure
2D structure of Cholecalciferol Glucuronide
CAS: 57918-08-8
CID: 57369766
Formula: C33H52O7
MW: 560.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.8
XLogP36.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass560.37130399
Monoisotopic Mass560.37130399
Topological Polar Surface Area116 Ų
Heavy Atom Count40
Formal Charge0
Complexity970
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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