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CAS 29803-94-9 (10α,23E)-2-(β-D-Glucopyranosyloxy)-16α,20,25-trihydroxy-9β-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione molecular structure lightbox
CAS RN: 29803-94-9

(10α,23E)-2-(β-D-Glucopyranosyloxy)-16α,20,25-trihydroxy-9β-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS29803-94-9
  • Purity/Analytical Methods: >99.0%
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29803-94-9 / (8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

Standard CAS: 29803-94-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29803-94-9
Multi CAS
Yes
Molecular Formula
C36H52O12
Molecular Weight
676.800000
Exact Mass
676.345877
InChI
InChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1
InChIKey
LIIOJBIJVPGVGO-HPCBBFKLSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
7
Molar refractivity
170.53
TPSA
211.28

LogP / Solubility

WLOGP
0.88
MLOGP
0.83
XLogP3
0.9
Consensus LogP
0.87
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
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)
-6.23

Drug-likeness / Medicinal Chemistry

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

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