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(24S)-Secalciferol

CAT: 0572-TRC-S211495-0.5MGSize: 0.5 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-S211495-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
55700-58-8
Synonyms
2,3-Heptanediol, 2-methyl-6-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-, (3S,6R)-; 9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol, (3β,5Z,7E,24S)- (9CI); (3S,6R)-2-Methyl-6-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-2,3-heptanediol; (24S)-24,25-Dihydroxyvitamin D3; 24S,25-Dihydroxycholecalciferol; (24S)-24,25-Dihydroxycholecalciferol; 24S,25-Dihydroxyvitamin D3; PRI 1202
Hazard Statement
Fatal if swallowed; UN number: UN2811; Packing Group: II
Smiles
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C
Molecular Formula
C27 H44 O3
Molecular Weight
416.64
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
Additionnal Information
IUPAC name: (3S,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
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

(24S)-24,25-Dihydroxyvitamin D3
CAS Number55700-58-8
PubChem CID5283749
IUPAC Name(3S,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-WQUHCOROSA-N
Chemical Structure
2D Structure
2D structure of (24S)-24,25-Dihydroxyvitamin D3
CAS: 55700-58-8
CID: 5283749
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
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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