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CAS 142279-42-3 Shizukaol D molecular structure lightbox
CAS RN: 142279-42-3

Shizukaol D

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Batchno.20260218 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS142279-42-3
  • Purity/Analytical Methods: >99.0%
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142279-42-3 / methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate

Standard CAS: 142279-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142279-42-3
Multi CAS
No
Molecular Formula
C33H38O9
Molecular Weight
578.600000
Exact Mass
578.251583
SMILES
C/C(=C/1\[C@H]2C3=C(C[C@@H]4[C@@]25C(=C(C(=O)O5)CO)C[C@@H]6[C@@]4([C@@H]7C[C@@H]7[C@H]6COC(=O)C)C)[C@H]8C[C@H]8[C@@]3([C@H](C1=O)O)C)/C(=O)OC
InChI
InChI=1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+,33+/m1/s1
InChIKey
UEHIWILSQZCXQY-LWKKLXHHSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
2
Molar refractivity
144.93
TPSA
136.43

LogP / Solubility

WLOGP
2.45
MLOGP
2.2
XLogP3
1.7
Consensus LogP
2.12
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-4.51

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
10

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