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CAS 157414-05-6 Taxuspine B molecular structure lightbox
CAS RN: 157414-05-6

Taxuspine B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260317 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS157414-05-6
  • Purity/Analytical Methods: >99.0%
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157414-05-6 / [(1R,2S,3E,5S,7S,8S,10R,13S)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate

Standard CAS: 157414-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157414-05-6
Multi CAS
No
Molecular Formula
C35H42O10
Molecular Weight
622.700000
Exact Mass
622.277798
SMILES
CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O
InChI
InChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,32,40H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,32+,35-/m0/s1
InChIKey
RWMXWLFXARITCC-CRMVJMMESA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.51
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
1
Molar refractivity
163.04
TPSA
142.5

LogP / Solubility

WLOGP
4.44
MLOGP
3.96
XLogP3
3.3
Consensus LogP
3.9
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

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

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