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CAS 120722-04-5 12alpha-Hydroxyevodol molecular structure lightbox
CAS RN: 120722-04-5

12alpha-Hydroxyevodol

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250719 5mg Out of stock Inquiry
Batchno.20250602 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS120722-04-5
  • Purity/Analytical Methods: >99.0%
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120722-04-5 / (1R,2R,7S,13R,14R,16S,19S,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione

orb1683917 | AKOS040760927

Standard CAS: 120722-04-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120722-04-5
Multi CAS
Yes
Molecular Formula
C26H28O10
Molecular Weight
500.500000
Exact Mass
500.168247
SMILES
C[C@@]12[C@H](C[C@@H]([C@@]3([C@]14[C@H](O4)C(=O)O[C@H]3C5=COC=C5)C)O)[C@@]67COC(=O)C[C@@H]6OC(C7=C(C2=O)O)(C)C
InChI
InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3
InChIKey
GVZAWWJSPGIYFX-UHFFFAOYSA-N
Synonyms
orb1683917 AKOS040760927

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
5
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
10
H-bond donors
2
Molar refractivity
117.1
TPSA
145.03

LogP / Solubility

WLOGP
1.91
MLOGP
1.72
XLogP3
0.1
Consensus LogP
1.24
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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)
-4.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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