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CAS 1852-49-9 3ALPHA,20ALPHA-DIHYDROXY-5BETA-PREGNANE 3-GLUCURONIDE molecular structure lightbox
CAS RN: 1852-49-9

3ALPHA,20ALPHA-DIHYDROXY-5BETA-PREGNANE 3-GLUCURONIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250119 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1852-49-9
  • Purity/Analytical Methods: >99.0%
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1852-49-9 / (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid

Standard CAS: 1852-49-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1852-49-9
Multi CAS
No
Molecular Formula
C27H44O8
Molecular Weight
496.600000
Exact Mass
496.303618
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)O
InChI
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
InChIKey
ZFFFJLDTCLJDHL-JQYCEVDMSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.96
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
126.09
TPSA
136.68

LogP / Solubility

WLOGP
2.3
MLOGP
2.06
XLogP3
3.8
Consensus LogP
2.72
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

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)
-4.11

Drug-likeness / Medicinal Chemistry

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

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