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CAS 697235-39-5 Episilvestrol molecular structure lightbox
CAS RN: 697235-39-5

Episilvestrol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250125 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS697235-39-5
  • Purity/Analytical Methods: >99.0%
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697235-39-5 / methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

Standard CAS: 697235-39-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
697235-39-5
Multi CAS
Yes
Molecular Formula
C34H38O13
Molecular Weight
654.700000
Exact Mass
654.231241
InChI
InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31+,32+,33-,34-/m0/s1
InChIKey
GVKXFVCXBFGBCD-JRPGFILLSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
4
Molar refractivity
162.02
TPSA
171.83

LogP / Solubility

WLOGP
1.57
MLOGP
1.44
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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