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Methylene Calcitriol

CAT: 0572-TRC-M303946-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M303946-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1428946-52-4
Hazard Statement
No Data Available
Smiles
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C(=C)[C@H](O)C3=C)\CCC[C@]12C
Molecular Formula
C28 H44 O3
Molecular Weight
428.647
InChI
InChI=1S/C28H44O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,23-26,29-31H,2-3,7-10,13-17H2,1,4-6H3/b21-11+,22-12-/t18-,23-,24+,25-,26-,28-/m1/s1
Additionnal Information
IUPAC name: (1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
Shipping Conditions
Room Temperature

Chemical Information

Methylene calcitriol
CAS Number1428946-52-4
PubChem CID89472487
IUPAC Namecis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
Molecular FormulaC28H44O3
Molecular Weight428.6
XLogP4.9
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity758
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C(=C)[C@@H](C3=C)O)O)C
InChI
InChI=1S/C28H44O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,23-26,29-31H,2-3,7-10,13-17H2,1,4-6H3/b21-11+,22-12-/t18-,23-,24+,25-,26-,28-/m1/s1
InChIKey
ZEVBNQULIOXDBE-OSVJTVDTSA-N
Chemical Structure
2D Structure
2D structure of Methylene calcitriol
CAS: 1428946-52-4
CID: 89472487
Formula: C28H44O3
MW: 428.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.6
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass428.32904526
Monoisotopic Mass428.32904526
Topological Polar Surface Area60.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity758
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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