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CAS 140369-76-2 Heteroclitin D molecular structure lightbox
CAS RN: 140369-76-2

Heteroclitin D

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Batchno.20260607 20mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS140369-76-2
  • Purity/Analytical Methods: >99.0%
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140369-76-2 / [(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate

Standard CAS: 140369-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140369-76-2
Multi CAS
No
Molecular Formula
C27H30O8
Molecular Weight
482.500000
Exact Mass
482.194068
SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
InChI
InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1
InChIKey
CGWKMZYZZCWGCK-YSKMNHBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
125.08
TPSA
89.52

LogP / Solubility

WLOGP
4.29
MLOGP
3.81
XLogP3
4.1
Consensus LogP
4.07
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.62

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
6.5

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