(6-Hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-9-yl) hexadecanoate

HCID 433152

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Basic information

CAS: 79729-70-7
Standard SMILES: C=C1C(=O)C23CC1CCC2C12COC(OC(=O)CCCCCCCCCCCCCCC)C1C(C)(C)C(O)CC2OC3=O
InChIKey: UFPZEICCRMBHQX-UHFFFAOYSA-N
Molecular formula: C36H56O7
Average molar mass: 600.8 g/mol
Monoisotopic mass: 600.40260412

Names & identifiers

Preferred name: (6-Hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-9-yl) hexadecanoate
IUPAC: (6-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-9-yl) hexadecanoate

Names & synonyms

NSC32404179729-70-7DTXSID10330860NSC-3240412-Hydroxy-1,1-dimethyl-7-methylidene-5,6-dioxododecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-13-yl hexadecanoate

Database identifiers

CAS: 79729-70-7
PubChem CID: 433152
DTXSID: DTXSID10330860

Properties

Computed structural properties

XLogP: 9.7
Topological polar surface area: 99.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 16
Heavy atoms: 43
Formal charge: 0
Complexity: 1,050

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