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CAS 6812-98-2 3β-Hydroxyurs-12,19-dien-28-oic acid molecular structure lightbox
CAS RN: 6812-98-2

3β-Hydroxyurs-12,19-dien-28-oic acid

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2 package records0 with current stock1 grade group
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Batchno.20250310 1mg Out of stock Inquiry
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  • Product code: starshine_CAS6812-98-2
  • Purity/Analytical Methods: >99.0%
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6812-98-2 / 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid

Standard CAS: 6812-98-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
6812-98-2
Multi CAS
Yes
Molecular Formula
C30H46O3
Molecular Weight
454.700000
Exact Mass
454.344695
InChI
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,21-24,31H,9-17H2,1-7H3,(H,32,33)/t21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey
HKJOHXSLBNLQHF-OXLNSTONSA-N

Physical Properties

Melting Point
284.5 - 286 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.66
TPSA
57.53

LogP / Solubility

WLOGP
7.15
MLOGP
6.33
XLogP3
6.1
Consensus LogP
6.53
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-8.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.67
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)
-0.41

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
7.5

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