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CAS 38458-58-1 (E)-4-Hydroxy-2-hydroxymethyl-2-butenoic acid (3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester molecular structure lightbox
CAS RN: 38458-58-1

(E)-4-Hydroxy-2-hydroxymethyl-2-butenoic acid (3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250808 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS38458-58-1
  • Purity/Analytical Methods: >99.0%
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38458-58-1 / (9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate

Standard CAS: 38458-58-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38458-58-1
Multi CAS
Yes
Molecular Formula
C22H28O8
Molecular Weight
420.500000
Exact Mass
420.178418
InChI
InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5-,13-10-,16-7+
InChIKey
XYPJAWWDSQFSQA-CTCACOSFSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
106.95
TPSA
119.36

LogP / Solubility

WLOGP
1.53
MLOGP
1.37
XLogP3
0.6
Consensus LogP
1.17
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-4.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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