CAS RN: 1016983-51-9
Sulfocostulide A
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.20250903 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1016983-51-9
- Purity/Analytical Methods: >99.0%
1016983-51-9 / [(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid
Sulfocostunolide A | [(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid | Azuleno[4,5-b]furan-3-methanesulfonic acid, dodecahydro-6,9-bis(methylene)-2-oxo-, (3S,3aS,6aR,9aR,9bS)-
Basic Information
CAS
1016983-51-9
Multi CAS
Yes
Molecular Formula
C15H20O5S
Molecular Weight
312.400000
Exact Mass
312.103145
SMILES
C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CS(=O)(=O)O
InChI
InChI=1S/C15H20O5S/c1-8-3-6-11-12(7-21(17,18)19)15(16)20-14(11)13-9(2)4-5-10(8)13/h10-14H,1-7H2,(H,17,18,19)/t10-,11-,12-,13-,14-/m0/s1
InChIKey
IDSMFDGIKYVJPL-PEDHHIEDSA-N
Synonyms
Sulfocostunolide A
[(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid
Azuleno[4,5-b]furan-3-methanesulfonic acid, dodecahydro-6,9-bis(methylene)-2-oxo-, (3S,3aS,6aR,9aR,9bS)-
11-epi-Sulfocostunolide B; 13-Sulfodihydrodehydrocostus lactone
orb1681631
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77
TPSA
80.67
LogP / Solubility
WLOGP
1.96
MLOGP
1.74
XLogP3
1.1
Consensus LogP
1.6
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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