Structure Database (LMSD)

Common Name
1-Hydroxyvitamin D3 diacetate
Systematic Name
(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-1,3-diethanoate
Synonyms
LM ID
LMST03020656
Formula
C31H48O4
Exact Mass
Calculate m/z
484.35526
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
JRQYVHHHASBIEU-NQTFQPGQSA-N
InChi (Click to copy)
InChI=1S/C31H48O4/c1-20(2)10-8-11-21(3)28-15-16-29-25(12-9-17-31(28,29)7)13-14-26-18-27(34-23(5)32)19-30(22(26)4)35-24(6)33/h13-14,20-21,27-30H,4,8-12,15-19H2,1-3,5-7H3/b25-13+,26-14-/t21-,27-,28-,29+,30+,31-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]2([H])/C(=C/C=C2\C(=C)[C@@H](OC(=O)C)C[C@H](OC(=O)C)C\2)/C1

Other Databases

PubChem CID
20839593

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 529.74
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 8.30
Molar Refractivity 142.70

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Created at
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Updated at
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