[email protected]
CAS 127684-08-6 7-KETOCHOLESTEROL-25,26,26,26,27,27,27-D7 molecular structure lightbox
CAS RN: 127684-08-6

7-KETOCHOLESTEROL-25,26,26,26,27,27,27-D7

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251209 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS127684-08-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

127684-08-6 / (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Standard CAS: 127684-08-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127684-08-6
Multi CAS
No
Molecular Formula
C27H44O2
Molecular Weight
407.700000
Exact Mass
407.378068
SMILES
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H]
InChI
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D
InChIKey
YIKKMWSQVKJCOP-KVZGVLACSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
119.44
TPSA
37.3

LogP / Solubility

WLOGP
6.57
MLOGP
5.8
XLogP3
7.5
Consensus LogP
6.62
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
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)
-0.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

Customers Also Viewed

Get In Touch

Contact Us