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CAS 90308-85-3 17-hydroxygracillin molecular structure lightbox
CAS RN: 90308-85-3

17-hydroxygracillin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 5mg / 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS90308-85-3
  • Purity/Analytical Methods: >99.0%
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90308-85-3 / 2-[5-hydroxy-6-(hydroxymethyl)-2-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 90308-85-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90308-85-3
Multi CAS
Yes
Molecular Formula
C45H72O18
Molecular Weight
901.000000
Exact Mass
900.471865
InChI
InChI=1S/C45H72O18/c1-19-8-13-44(56-18-19)21(3)45(55)29(63-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,45)5)58-41-38(62-39-35(53)33(51)30(48)20(2)57-39)37(32(50)28(17-47)60-41)61-40-36(54)34(52)31(49)27(16-46)59-40/h6,19-21,23-41,46-55H,7-18H2,1-5H3
InChIKey
CECFADWCOVINPQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Fraction Csp3
0.96
Rotatable bonds
8
H-bond acceptors
18
H-bond donors
10
Molar refractivity
215.65
TPSA
276.14

LogP / Solubility

WLOGP
-0.67
MLOGP
-0.51
XLogP3
0.1
Consensus LogP
-0.36
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.92
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)
-8.69

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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