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CAS 118584-54-6 VD3-D6 molecular structure lightbox
CAS RN: 118584-54-6

VD3-D6

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251013 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS118584-54-6
  • Purity/Analytical Methods: >99.0%
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118584-54-6 / (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

VD3-D6 | Vitamin D3-d6 | MFCD22417102

Standard CAS: 118584-54-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118584-54-6
Multi CAS
Yes
Molecular Formula
C27H44O
Molecular Weight
390.700000
Exact Mass
390.376876
SMILES
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)C([2H])([2H])[2H]
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1/i1D3,2D3
InChIKey
QYSXJUFSXHHAJI-HCXPDEKJSA-N
Synonyms
VD3-D6 Vitamin D3-d6 MFCD22417102 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol Vitamin D3 (26,26,26,27,27,27-d6)

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
121.19
TPSA
20.23

LogP / Solubility

WLOGP
7.62
MLOGP
6.73
XLogP3
7.9
Consensus LogP
7.42
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-8.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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