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Secalciferol-d6

CAT: 0572-TRC-S211502-10MGSize: 10 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-S211502-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1440957-55-0
Synonyms
(3R,6R)-2-(Methyl-d3)-6-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-2,3-heptanediol-1,1,1-d3; (24R)-24,25-Dihydroxyvitamin D3-d6; (24R)-Hydroxycalcidiol-d6; (24R)-24,25-Dihydroxycholecalciferol-D6 (25,25-di(methyl-D3)); 24R,25-Dihydroxyvitamin D3-d6; Secalciferol-d6
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: II
Smiles
[2H]C([2H])([2H])C(O)([C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C)C([2H])([2H])[2H]
Molecular Formula
C27 2H6 H38 O3
Molecular Weight
422.67
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/i3D3,4D3
Additionnal Information
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]-1,1,1-trideuterio-2-(trideuteriomethyl)heptane-2,3-diol
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

(3R,6R)-6-((1R,3aS,4E,7aR)-4-(2-((1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)-2-(2H3)methyl(1,1,1-2H3)heptane-2,3-diol
CAS Number1440957-55-0
PubChem CID58420704
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]-1,1,1-trideuterio-2-(trideuteriomethyl)heptane-2,3-diol
Molecular FormulaC27H44O3
Molecular Weight422.7
XLogP5
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity688
SMILES
[2H]C([2H])([2H])C([C@@H](CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)(C([2H])([2H])[2H])O
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/i3D3,4D3
InChIKey
FCKJYANJHNLEEP-YIZZJVCQSA-N
Chemical Structure
2D Structure
2D structure of (3R,6R)-6-((1R,3aS,4E,7aR)-4-(2-((1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)-2-(2H3)methyl(1,1,1-2H3)heptane-2,3-diol
CAS: 1440957-55-0
CID: 58420704
Formula: C27H44O3
MW: 422.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.7
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass422.36670574
Monoisotopic Mass422.36670574
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity688
Isotope Atom Count6
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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