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CAS 1033747-78-2 Itol A molecular structure lightbox
CAS RN: 1033747-78-2

Itol A

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  • Product code: starshine_CAS1033747-78-2
  • Purity/Analytical Methods: >99.0%
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1033747-78-2 / (1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,11,12,14-pentol

ITOL A | (1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,11,12,14-pentol | CHEMBL2269146

Standard CAS: 1033747-78-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1033747-78-2
Multi CAS
Yes
Molecular Formula
C20H32O6
Molecular Weight
368.500000
Exact Mass
368.219889
SMILES
C[C@@H]1CC[C@]2([C@@H]1[C@@H]3[C@@]4([C@@H]5[C@]2(C[C@@]([C@]4([C@]([C@@H]5O)(C(C)C)O)C)(O3)O)C)O)O
InChI
InChI=1S/C20H32O6/c1-9(2)19(24)13(21)12-15(4)8-18(23)16(19,5)20(12,25)14(26-18)11-10(3)6-7-17(11,15)22/h9-14,21-25H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15-,16+,17-,18+,19-,20-/m1/s1
InChIKey
HMPXQDVZEWENGB-FATXEXJGSA-N
Synonyms
ITOL A (1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,11,12,14-pentol CHEMBL2269146 SCHEMBL31524287 (2S,2aS,3S,4R,4aR,5R,5aR,8R,8aS,8bR,8cS)-Octahydro-2a,5,8-trimethyl-3-(1-methylethyl)-2,5-methano-2H-s-indaceno[8,1-bc]furan-2,3,4,5a,8c(2aH,6H)-pentol; 20-Deoxyitol B

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
5
Molar refractivity
91.73
TPSA
110.38

LogP / Solubility

WLOGP
0.39
MLOGP
0.36
XLogP3
0.3
Consensus LogP
0.35
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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