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Dregeoside Aa1

CAT: 0804-HY-N3779Size: 1 EachDry Ice: NoHazardous: No
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Description
Dregeoside Aa1 is a Steroids product that can be isolated from the herbs of Dregea volubilis[1].
CAS Number
20230-41-5
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/dregeoside-aa1.html
Smiles
CC(OC1C2C(CC=C3C2(CCC(OC4CC(C(OC5CC(C(OC6C(C(C(O)C(C)O6)OC)O)C(C)O5)OC)C(C)O4)OC)C3)C)C7(O)C(C)(C(CC7)C(C)=O)C1OC(CC(C)C)=O)=O
Molecular Formula
C49H78O17
Molecular Weight
939.13
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Dregeoside Aa1
CAS Number20230-41-5
PubChem CID131850916
IUPAC Name[17-acetyl-11-acetyloxy-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
Molecular FormulaC49H78O17
Molecular Weight939.1
XLogP3.2
Topological Polar Surface Area213
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Heavy Atom Count66
Formal Charge0
Complexity1760
SMILES
CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6C(CC=C5C4)C7(CCC(C7(C(C6OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)C)C)O)OC)O
InChI
InChI=1S/C49H78O17/c1-23(2)19-35(52)64-45-43(62-28(7)51)38-32(49(55)18-16-31(24(3)50)48(45,49)9)14-13-29-20-30(15-17-47(29,38)8)63-36-21-33(56-10)41(26(5)59-36)65-37-22-34(57-11)42(27(6)60-37)66-46-40(54)44(58-12)39(53)25(4)61-46/h13,23,25-27,30-34,36-46,53-55H,14-22H2,1-12H3
InChIKey
YBYQJMJCNJMYGM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dregeoside Aa1
CAS: 20230-41-5
CID: 131850916
Formula: C49H78O17
MW: 939.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight939.1
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Exact Mass938.52390102
Monoisotopic Mass938.52390102
Topological Polar Surface Area213 Ų
Heavy Atom Count66
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count22
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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