(3I(2),15I+/-,17I(3/4),22S)-16,22-Epoxy-15,16,20-trihydroxydammar-24-en-3-yl 6-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranoside

HCID 165367124

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Basic information

CAS: 156980-55-1
Standard SMILES: CC(C)=CCC1OC(C)(O)C2C3CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C(O)C12O
InChIKey: SSLZGIKEZNTHIP-UHFFFAOYSA-N
Molecular formula: C42H70O14
Average molar mass: 799 g/mol
Monoisotopic mass: 798.4765569

Names & identifiers

Preferred name: (3I(2),15I+/-,17I(3/4),22S)-16,22-Epoxy-15,16,20-trihydroxydammar-24-en-3-yl 6-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranoside
IUPAC: 1,2,7,13,17,17-hexamethyl-5-(3-methylbut-2-enyl)-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol

Names & synonyms

DTXSID801105667(3I(2),15I+/-,17I(3/4),22S)-16,22-Epoxy-15,16,20-trihydroxydammar-24-en-3-yl 6-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranoside156980-55-1

Database identifiers

CAS: 156980-55-1
PubChem CID: 165367124
DTXSID: DTXSID801105667

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 228 Å²
Hydrogen bond donors: 9
Hydrogen bond acceptors: 14
Rotatable bonds: 7
Heavy atoms: 56
Formal charge: 0
Complexity: 1,490

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