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CAS 1351617-74-7 “21,23:24,25-Diepoxy-21,23-diMethoxytirucall-7-en-3-one” molecular structure lightbox
CAS RN: 1351617-74-7

“21,23:24,25-Diepoxy-21,23-diMethoxytirucall-7-en-3-one”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1351617-74-7
  • Purity/Analytical Methods: >99.0%
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1351617-74-7 / (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2,5-dimethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 1351617-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1351617-74-7
Multi CAS
No
Molecular Formula
C32H50O5
Molecular Weight
514.700000
Exact Mass
514.365825
SMILES
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@](O[C@H]5OC)([C@@H]6C(O6)(C)C)OC)C
InChI
InChI=1S/C32H50O5/c1-27(2)23-11-10-22-21(29(23,5)15-14-24(27)33)13-17-30(6)20(12-16-31(22,30)7)19-18-32(35-9,36-25(19)34-8)26-28(3,4)37-26/h10,19-21,23,25-26H,11-18H2,1-9H3/t19-,20-,21-,23-,25+,26-,29+,30-,31+,32+/m0/s1
InChIKey
JVUGRGHUBITBGR-ICHSNPBQSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.91
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
142.66
TPSA
57.29

LogP / Solubility

WLOGP
6.69
MLOGP
5.92
XLogP3
6
Consensus LogP
6.2
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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