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CAS 1370264-16-6 23-O-β-D-glucopyranosyl-3β,12β,25-trihydroxyl daMMar-(E)-20(22)-ene molecular structure lightbox
CAS RN: 1370264-16-6

23-O-β-D-glucopyranosyl-3β,12β,25-trihydroxyl daMMar-(E)-20(22)-ene

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260410 1mg Out of stock Inquiry
Batchno.20251009 5mg Out of stock Inquiry
  • Product code: starshine_CAS1370264-16-6
  • Purity/Analytical Methods: >99.0%
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1370264-16-6 / (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(Z)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 1370264-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1370264-16-6
Multi CAS
No
Molecular Formula
C36H62O8
Molecular Weight
622.900000
Exact Mass
622.444469
SMILES
C/C(=C/CCC(C)(C)O)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C
InChI
InChI=1S/C36H62O8/c1-20(10-9-14-32(2,3)42)21-11-16-36(8)27(21)22(38)18-25-34(6)15-13-26(33(4,5)24(34)12-17-35(25,36)7)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3
InChIKey
YCDZBVXSGVWFFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.94
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
6
Molar refractivity
168.32
TPSA
139.84

LogP / Solubility

WLOGP
4.32
MLOGP
3.86
XLogP3
5.6
Consensus LogP
4.59
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
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
Yes
Log Kp (skin permeation)
-3.45

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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