CAS RN: 17019-92-0

11-KETO-BETA-BOSWELLIC ACID

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7 package records7 with current stock2 grade groups
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Batchno.20250216 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
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  • Product code: starshine_CAS17019-92-0
  • Purity/Analytical Methods: >99.0%
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17019-92-0 / (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

Standard CAS: 17019-92-0 Multi CAS: No

Basic Information

CAS
17019-92-0
Multi CAS
No
Molecular Formula
C30H46O4
Molecular Weight
470.700000
Exact Mass
470.339610
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C
InChI
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
InChIKey
YIMHGPSYDOGBPI-YZCVQEKWSA-N

Physical Properties

Melting Point
190 - 191 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
133
TPSA
74.6

LogP / Solubility

WLOGP
6.27
MLOGP
5.55
XLogP3
7.2
Consensus LogP
6.34
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
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)
-1.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9

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