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CAS 853267-90-0 Hythiemoside B molecular structure lightbox
CAS RN: 853267-90-0

Hythiemoside B

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260304 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS853267-90-0
  • Purity/Analytical Methods: >99.0%
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853267-90-0 / [(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate

Standard CAS: 853267-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
853267-90-0
Multi CAS
Yes
Molecular Formula
C28H46O9
Molecular Weight
526.700000
Exact Mass
526.314183
InChI
InChI=1S/C28H46O9/c1-15(31)35-21(14-30)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29-30,32-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20-,21+,22-,23+,24-,25+,27+,28+/m1/s1
InChIKey
POOFTLXTGZSZGA-AUNXJCHXSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
5
Molar refractivity
134.04
TPSA
145.91

LogP / Solubility

WLOGP
1.67
MLOGP
1.51
XLogP3
2.2
Consensus LogP
1.79
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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)
-4.74

Drug-likeness / Medicinal Chemistry

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

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