CAS RN: 1114895-01-0
25-Anhydroalisol F
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.20250824 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1114895-01-0
- Purity/Analytical Methods: >99.0%
1114895-01-0 / (1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
25-Anhydroalisol F | CHEMBL3632958 | (1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
Basic Information
CAS
1114895-01-0
Multi CAS
Yes
Molecular Formula
C30H46O4
Molecular Weight
470.700000
Exact Mass
470.339610
SMILES
C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(=C)C)O
InChI
InChI=1S/C30H46O4/c1-16(2)25(33)20-13-17(3)24-18-14-19(31)26-28(6)11-10-23(32)27(4,5)22(28)9-12-29(26,7)30(18,8)15-21(24)34-20/h17,19-22,25-26,31,33H,1,9-15H2,2-8H3/t17-,19+,20+,21+,22+,25+,26+,28+,29+,30+/m1/s1
InChIKey
MRBFVJVQQIVGMY-CDJAXXMBSA-N
Synonyms
25-Anhydroalisol F
CHEMBL3632958
(1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
25-anhydro-alisol F
BDBM50130913
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
134.09
TPSA
66.76
LogP / Solubility
WLOGP
5.62
MLOGP
4.97
XLogP3
4.8
Consensus LogP
5.13
Log S (ESOL)
-6.16
Class (ESOL)
Insoluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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