CAS RN: 140701-70-8
16-Oxolyclanitin-29-yl p-coumarate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250702 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS140701-70-8
- Purity/Analytical Methods: >99.0%
140701-70-8 / [(1S,6R,7S,8S,9R,11R,12S,15S,16R,19R,20S,21R)-8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
140701-70-8
Multi CAS
No
Molecular Formula
C39H54O8
Molecular Weight
650.800000
Exact Mass
650.381869
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)C)C2)(CC[C@H]([C@]3(C)CO)O)C
InChI
InChI=1S/C39H54O8/c1-35-16-14-30-36(2,17-15-31(44)38(30,4)21-40)29(35)12-11-26-24(19-35)18-27(42)33-37(26,3)20-28(43)34(46)39(33,5)22-47-32(45)13-8-23-6-9-25(41)10-7-23/h6-10,13,18,26,28-31,33-34,40-41,43-44,46H,11-12,14-17,19-22H2,1-5H3/b13-8+/t26-,28+,29-,30+,31+,33+,34+,35-,36+,37+,38+,39+/m0/s1
InChIKey
MRWGLEJAOZFVHP-WGJNRXGMSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
177.73
TPSA
144.52
LogP / Solubility
WLOGP
5.2
MLOGP
4.63
XLogP3
5.9
Consensus LogP
5.24
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-8.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-3
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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