[email protected]
CAS 108030-78-0 Withanolide C molecular structure lightbox
CAS RN: 108030-78-0

Withanolide C

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251008 1mg Out of stock Inquiry
  • Product code: starshine_CAS108030-78-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

108030-78-0 / (2R)-2-[(1S)-1-[(5R,6R,8R,9S,10S,13S,14R,17S)-5-chloro-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

IEA03078

Standard CAS: 108030-78-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108030-78-0
Multi CAS
Yes
Molecular Formula
C28H39ClO7
Molecular Weight
523.100000
Exact Mass
522.238431
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)Cl)O)C)O)O)O)C
InChI
InChI=1S/C28H39ClO7/c1-15-13-21(36-22(32)16(15)2)25(5,33)28(35)12-11-27(34)18-14-20(31)26(29)9-6-7-19(30)24(26,4)17(18)8-10-23(27,28)3/h6-7,17-18,20-21,31,33-35H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26-,27+,28-/m0/s1
InChIKey
JEJZNYLQNCIUEG-DEMKYSCBSA-N
Synonyms
IEA03078

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
133.03
TPSA
124.29

LogP / Solubility

WLOGP
2.96
MLOGP
2.64
XLogP3
2
Consensus LogP
2.53
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us