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Sprengerinin A

CAT: 0013-GTR19180413Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19180413Size:5 mg
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Description
Sprengerinin A
CAS Number
88866-99-3
Smiles
C[C@@H] ([C@@H] ([C@H] (C1) O2) [C@@] (C) (CC3) [C@@H]1[C@H]1[C@H]3[C@@] (C) (CC[C@@H] (C3) O[C@@H] ([C@@H] ([C@H]4O) O) O[C@H] (CO) [C@H]4O[C@@H] ([C@@H] ([C@H]4O) O) OC[C@H]4O) C3=CC1) [C@@]21OC[C@H] (C) CC1
Molecular Formula
C38H60O12
Molecular Weight
708.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 131863028

CID 131863028 has been reported in Asparagus densiflorus with data available.

CAS Number88866-99-3
PubChem CID131863028
IUPAC Name2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol
Molecular FormulaC38H60O12
Molecular Weight708.9
XLogP2
Topological Polar Surface Area177
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count50
Formal Charge0
Complexity1280
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C38H60O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-32(44)30(42)33(27(15-39)48-35)49-34-31(43)29(41)25(40)17-45-34/h5,18-19,21-35,39-44H,6-17H2,1-4H3
InChIKey
SNJAEJPQJPMZDC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 131863028
CAS: 88866-99-3
CID: 131863028
Formula: C38H60O12
MW: 708.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight708.9
XLogP32
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass708.40847734
Monoisotopic Mass708.40847734
Topological Polar Surface Area177 Ų
Heavy Atom Count50
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count20
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TN1195-0117-Hydroxy sprengerinin C
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371550Hydroxy Sprengerinin C, 14- discontinued

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