CAS RN: 171438-55-4
DaMMarenediol II 3-O-caffeate
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.20251121 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS171438-55-4
- Purity/Analytical Methods: >99.0%
171438-55-4 / [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
171438-55-4
Multi CAS
No
Molecular Formula
C39H58O5
Molecular Weight
606.900000
Exact Mass
606.428425
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C)C)C)O)C
InChI
InChI=1S/C39H58O5/c1-25(2)10-9-20-39(8,43)28-17-22-37(6)27(28)13-15-32-36(5)21-19-33(35(3,4)31(36)18-23-38(32,37)7)44-34(42)16-12-26-11-14-29(40)30(41)24-26/h10-12,14,16,24,27-28,31-33,40-41,43H,9,13,15,17-23H2,1-8H3/b16-12+/t27-,28+,31+,32-,33+,36+,37-,38-,39+/m1/s1
InChIKey
YVMAYTYEFBTXFR-MYGOKKNYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
176.97
TPSA
86.99
LogP / Solubility
WLOGP
9.21
MLOGP
8.15
XLogP3
10.5
Consensus LogP
9.29
Log S (ESOL)
-9.04
Class (ESOL)
Insoluble
Log S (Ali)
-11.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.09
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)
0.11
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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