Agn-PC-0LP4KQ

HCID 5248166

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7231-98-3
Standard SMILES: CC(=O)OC1C2C(C)(C)C(OC(C)=O)CCC2(C)C2C(O)CC3CC2(C(=O)C3CCC2(O)C(=O)C34CC2CC(O)C3C2(C)CCC(OC(C)=O)C(C)(C)C2C(OC(C)=O)C4O)C1O
InChIKey: RGTKMYVPOYFIJB-UHFFFAOYSA-N
Molecular formula: C48H70O15
Average molar mass: 887.1 g/mol
Monoisotopic mass: 886.47147152

Names & identifiers

Preferred name: Agn-PC-0LP4KQ
IUPAC: [3-acetyloxy-14-[2-(3,6-diacetyloxy-2,11,14-trihydroxy-5,5,9-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)ethyl]-2,11-dihydroxy-5,5,9-trimethyl-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Names & synonyms

7231-98-3AGN-PC-0LP4KQDTXSID7041308714-{2-[3,6-Bis(acetyloxy)-2,11,14-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecan-14-yl]ethyl}-2,11-dihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecane-3,6-diyl diacetate

Database identifiers

CAS: 7231-98-3
PubChem CID: 5248166
DTXSID: DTXSID70413087

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 240 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 15
Rotatable bonds: 11
Heavy atoms: 63
Formal charge: 0
Complexity: 1,960

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…