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CAS 22798-96-5 Ecdysterone 20,22-moacetonide molecular structure lightbox
CAS RN: 22798-96-5

Ecdysterone 20,22-moacetonide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260210 1mg / 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS22798-96-5
  • Purity/Analytical Methods: >99.0%
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22798-96-5 / 2,3,14-trihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Standard CAS: 22798-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22798-96-5
Multi CAS
No
Molecular Formula
C30H48O7
Molecular Weight
520.700000
Exact Mass
520.340004
SMILES
CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)CCC(C)(C)O)C
InChI
InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22-,23-,24+,27+,28+,29+,30+/m0/s1
InChIKey
GXNNYSDWRVKVJY-VUYJMULXSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
138.41
TPSA
116.45

LogP / Solubility

WLOGP
3.65
MLOGP
3.25
XLogP3
2
Consensus LogP
2.97
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

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

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