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CAS 35833-70-6 Cabraleahydroxylactone acetate molecular structure lightbox
CAS RN: 35833-70-6

Cabraleahydroxylactone acetate

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Batchno.20251108 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS35833-70-6
  • Purity/Analytical Methods: >99.0%
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35833-70-6 / [(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Standard CAS: 35833-70-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35833-70-6
Multi CAS
Yes
Molecular Formula
C29H46O4
Molecular Weight
458.700000
Exact Mass
458.339610
InChI
InChI=1S/C29H46O4/c1-18(30)32-23-12-14-26(4)21(25(23,2)3)11-16-28(6)22(26)9-8-19-20(10-15-27(19,28)5)29(7)17-13-24(31)33-29/h19-23H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,26+,27-,28-,29+/m1/s1
InChIKey
CKGAIIJMVWESST-LKJFLBAOSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
128.28
TPSA
52.6

LogP / Solubility

WLOGP
6.7
MLOGP
5.93
XLogP3
7.4
Consensus LogP
6.68
Log S (ESOL)
-6.77
Class (ESOL)
Insoluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
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)
-0.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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