CAS RN: 210108-91-1
5,8,9,10,14-Pentaacetoxy-3-benzoyloxy-15-hydroxypepluane
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.20250430 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS210108-91-1
- Purity/Analytical Methods: >99.0%
210108-91-1 / [(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,6,8,8a,10-pentaacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
Basic Information
CAS
210108-91-1
Multi CAS
No
Molecular Formula
C37H48O13
Molecular Weight
700.800000
Exact Mass
700.309492
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)C[C@@](C[C@@H]5OC(=O)C)(C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
InChI
InChI=1S/C37H48O13/c1-19-15-36(44)28(29(19)48-31(43)25-13-11-10-12-14-25)30(46-21(3)39)34(8)18-37(50-24(6)42)26(35(34,9)32(36)47-22(4)40)16-33(7,49-23(5)41)17-27(37)45-20(2)38/h10-14,19,26-30,32,44H,15-18H2,1-9H3/t19-,26-,27-,28+,29-,30+,32+,33+,34-,35+,36+,37-/m0/s1
InChIKey
IKVFCMXVZDVCLH-IEBUTITNSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
1
Molar refractivity
172.75
TPSA
178.03
LogP / Solubility
WLOGP
3.86
MLOGP
3.45
XLogP3
4
Consensus LogP
3.77
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
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)
-4.26
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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- Product Code: starshine_CAS210113-71-6
- Purity/Analytical method: >99.0%
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