![CAS 1581276-63-2 (3beta,4alpha,16beta,21beta,22alpha)-Olean-12-ene-3,16,21,22,23,28-hexol 21-[(2E)-2-methyl-2-butenoate] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1581276-63-2.gif)
CAS RN: 1581276-63-2
(3beta,4alpha,16beta,21beta,22alpha)-Olean-12-ene-3,16,21,22,23,28-hexol 21-[(2E)-2-methyl-2-butenoate]
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1581276-63-2
- Purity/Analytical Methods: >99.0%
1581276-63-2 / [(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
Basic Information
CAS
1581276-63-2
Multi CAS
No
Molecular Formula
C35H56O7
Molecular Weight
588.800000
Exact Mass
588.402604
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O
InChI
InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)35(19-37)22(16-30(28,3)4)21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(35)39/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9+/t22-,23+,24+,25-,26-,27-,28-,31-,32-,33+,34+,35-/m0/s1
InChIKey
ZVFCKHLBNXUAAD-DQGOMBRUSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
161.02
TPSA
127.45
LogP / Solubility
WLOGP
4.54
MLOGP
4.04
XLogP3
5.7
Consensus LogP
4.76
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-7.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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