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CAS 17884-88-7 D-Friedoolean-14-ene-3β,28-diol molecular structure lightbox
CAS RN: 17884-88-7

D-Friedoolean-14-ene-3β,28-diol

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS17884-88-7
  • Purity/Analytical Methods: >99.0%
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17884-88-7 / (3S,4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol

Standard CAS: 17884-88-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17884-88-7
Multi CAS
No
Molecular Formula
C30H50O2
Molecular Weight
442.700000
Exact Mass
442.381081
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
InChI
InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey
RJAKLUPHSBOQNU-GCHNNGBASA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.13
TPSA
40.46

LogP / Solubility

WLOGP
7.14
MLOGP
6.31
XLogP3
7.9
Consensus LogP
7.12
Log S (ESOL)
-7.02
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.59
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)
-0.35

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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