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CAS 19533-92-7 2α,3β-Dihydroxylup-20(29)-en-28-oic acid molecular structure lightbox
CAS RN: 19533-92-7

2α,3β-Dihydroxylup-20(29)-en-28-oic acid

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  • Product code: starshine_CAS19533-92-7
  • Purity/Analytical Methods: >99.0%
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19533-92-7 / (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Standard CAS: 19533-92-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19533-92-7
Multi CAS
No
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O
InChI
InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1
InChIKey
PFCVZKFJHRCLCC-PGOIBATFSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
134
TPSA
77.76

LogP / Solubility

WLOGP
6.06
MLOGP
5.37
XLogP3
7.2
Consensus LogP
6.21
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-7.81
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)
-1.3

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
9

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