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CAS 210108-88-6 2,5,9,14-Tetraacetoxy-3-benzoyloxy-8,15-dihydroxy-7-isobutyroyloxyjatropha-6(17),11E-diene molecular structure lightbox
CAS RN: 210108-88-6

2,5,9,14-Tetraacetoxy-3-benzoyloxy-8,15-dihydroxy-7-isobutyroyloxyjatropha-6(17),11E-diene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS210108-88-6
  • Purity/Analytical Methods: >99.0%
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210108-88-6 / [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,13-tetraacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

Standard CAS: 210108-88-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210108-88-6
Multi CAS
No
Molecular Formula
C39H52O14
Molecular Weight
744.800000
Exact Mass
744.335706
SMILES
C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2([C@H]1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C(C)C)O)OC(=O)C)(C)C
InChI
InChI=1S/C39H52O14/c1-20(2)35(45)51-31-22(4)30(48-23(5)40)28-33(52-36(46)27-15-13-12-14-16-27)38(11,53-26(8)43)19-39(28,47)32(49-24(6)41)21(3)17-18-37(9,10)34(29(31)44)50-25(7)42/h12-18,20-21,28-34,44,47H,4,19H2,1-3,5-11H3/b18-17+/t21-,28-,29+,30-,31-,32-,33+,34+,38+,39+/m0/s1
InChIKey
WITHKWWZWFNDND-WZUBBBPASA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
2
Molar refractivity
187.49
TPSA
198.26

LogP / Solubility

WLOGP
3.8
MLOGP
3.41
XLogP3
4.2
Consensus LogP
3.8
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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