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Sulfocostunolide B

CAT: 0572-TRC-S789240-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S789240-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1059671-65-6
Hazard Statement
No Data Available
Smiles
OS(=O)(=O)C[C@@H]1[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O
Molecular Formula
C15 H20 O5 S
Molecular Weight
312.381
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
Additionnal Information
IUPAC name: [(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
Shipping Conditions
Room Temperature

Chemical Information

Sulfocostunolide B

11-epi-Sulfocostunolide A has been reported in Saussurea with data available.

CAS Number1059671-65-6
PubChem CID71355855
IUPAC Name[(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
Molecular FormulaC15H20O5S
Molecular Weight312.4
XLogP1.1
Topological Polar Surface Area89.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity600
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
Chemical Structure
2D Structure
2D structure of Sulfocostunolide B
CAS: 1059671-65-6
CID: 71355855
Formula: C15H20O5S
MW: 312.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.4
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass312.10314491
Monoisotopic Mass312.10314491
Topological Polar Surface Area89.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity600
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
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