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CAS 1059671-65-6 Sulfocostulide B molecular structure lightbox
CAS RN: 1059671-65-6

Sulfocostulide B

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Batchno.20250905 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1059671-65-6
  • Purity/Analytical Methods: >99.0%
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1059671-65-6 / [(3R,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 B | [(3R,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 | ((3R,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

Standard CAS: 1059671-65-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1059671-65-6
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-HPCHECBXSA-N
Synonyms
Sulfocostunolide B [(3R,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 ((3R,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 RefChem:186569 11-epi-Sulfocostunolide A

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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