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Dregeoside A11

CAT: 0804-HY-N3778Size: 1 EachDry Ice: NoHazardous: No
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Description
Dregeoside A11 is a Steroids product that can be isolated from the herbs of Dregea volubilis[1].
CAS Number
89020-11-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/dregeoside-a11.html
Smiles
CC(OC1C2C(CC=C3C2(CCC(OC4CC(C(OC5CC(C(OC6C(C(C(OC7OC(C(O)C(O)C7O)CO)C(C)O6)OC)O)C(C)O5)OC)C(C)O4)OC)C3)C)C8(O)C(C)(C(CC8)C(C)=O)C1OC(CC(C)C)=O)=O
Molecular Formula
C55H88O22
Molecular Weight
1101.27
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Dregeoside A11
CAS Number89020-11-1
PubChem CID131863070
IUPAC Name[17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
Molecular FormulaC55H88O22
Molecular Weight1101.3
XLogP1.6
Topological Polar Surface Area293
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count22
Rotatable Bond Count19
Heavy Atom Count77
Formal Charge0
Complexity2080
SMILES
CC1C(C(CC(O1)OC2CCC3(C4C(CC=C3C2)C5(CCC(C5(C(C4OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)OC)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC
InChI
InChI=1S/C55H88O22/c1-24(2)19-37(59)74-50-48(71-29(7)58)40-33(55(64)18-16-32(25(3)57)54(50,55)9)14-13-30-20-31(15-17-53(30,40)8)72-38-21-34(65-10)45(26(4)68-38)75-39-22-35(66-11)46(27(5)69-39)76-52-44(63)49(67-12)47(28(6)70-52)77-51-43(62)42(61)41(60)36(23-56)73-51/h13,24,26-28,31-36,38-52,56,60-64H,14-23H2,1-12H3
InChIKey
MFKBDIFPRYHKES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dregeoside A11
CAS: 89020-11-1
CID: 131863070
Formula: C55H88O22
MW: 1101.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1101.3
XLogP31.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count22
Rotatable Bond Count19
Exact Mass1100.57672443
Monoisotopic Mass1100.57672443
Topological Polar Surface Area293 Ų
Heavy Atom Count77
Formal Charge0
Complexity2080
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count27
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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