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CAS 53755-77-4 (4R)-3β,21β-Dihydroxy-C(14a)-homo-27-norgammacer-14-en-23-oic acid molecular structure lightbox
CAS RN: 53755-77-4

(4R)-3β,21β-Dihydroxy-C(14a)-homo-27-norgammacer-14-en-23-oic acid

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2 package records0 with current stock2 grade groups
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Batchno.20250907 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS53755-77-4
  • Purity/Analytical Methods: >99.0%
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53755-77-4 / (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid

Standard CAS: 53755-77-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53755-77-4
Multi CAS
Yes
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
InChI
InChI=1S/C30H48O4/c1-26(2)20-9-7-18-17-27(3)14-11-22-29(5,16-13-24(32)30(22,6)25(33)34)21(27)10-8-19(18)28(20,4)15-12-23(26)31/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
InChIKey
RGIWJHUJDHZDIN-PMVHANJISA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
134.07
TPSA
77.76

LogP / Solubility

WLOGP
6.2
MLOGP
5.49
XLogP3
6.8
Consensus LogP
6.16
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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)
-1.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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