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E-982 10mg

CAT: 0628-A20698-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A20698-10Size:10 mg
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CAS Number
858102-78-0

Chemical Information

(2,5-Dioxopyrrolidin-1-yl) 3-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoate
CAS Number858102-78-0
PubChem CID118704761
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoate
Molecular FormulaC25H31NO6S
Molecular Weight473.6
XLogP3.1
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity790
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C(CC4=C3C=CC(=C4)O)SCCC(=O)ON5C(=O)CCC5=O
InChI
InChI=1S/C25H31NO6S/c1-25-10-8-17-16-3-2-15(27)12-14(16)13-19(24(17)18(25)4-5-20(25)28)33-11-9-23(31)32-26-21(29)6-7-22(26)30/h2-3,12,17-20,24,27-28H,4-11,13H2,1H3/t17-,18+,19?,20+,24-,25+/m1/s1
InChIKey
KUHPCTPVWHBMRF-BVUARCABSA-N
Chemical Structure
2D Structure
2D structure of (2,5-Dioxopyrrolidin-1-yl) 3-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoate
CAS: 858102-78-0
CID: 118704761
Formula: C25H31NO6S
MW: 473.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.6
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass473.18720888
Monoisotopic Mass473.18720888
Topological Polar Surface Area129 Ų
Heavy Atom Count33
Formal Charge0
Complexity790
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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