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CAS 78432-78-7 19-hydroxybaccatin III molecular structure lightbox
CAS RN: 78432-78-7

19-hydroxybaccatin III

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260626 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS78432-78-7
  • Purity/Analytical Methods: >99.0%
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78432-78-7 / [4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 78432-78-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78432-78-7
Multi CAS
Yes
Molecular Formula
C31H38O12
Molecular Weight
602.600000
Exact Mass
602.236327
InChI
InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKey
SYDMVWLQJZBPIU-VHLOTGQHSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
4
Molar refractivity
146.13
TPSA
186.12

LogP / Solubility

WLOGP
0.63
MLOGP
0.6
XLogP3
0.5
Consensus LogP
0.58
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-5.95

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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