beta,beta-Carotene-3,3'-diol, dihexadecanoate

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Basic information

CAS: 637-05-8
Standard SMILES: CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC(OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1
InChIKey: XACHQDDXHDTRLX-UHFFFAOYSA-N
Molecular formula: C72H116O4
Average molar mass: 1,045.7 g/mol
Monoisotopic mass: 1,044.88736218

Overview

beta,beta-Carotene-3,3'-diol, dihexadecanoate has been reported in Alkekengi officinarum, Physalis lagascae, and other organisms with data available.

Names & identifiers

Preferred name: beta,beta-Carotene-3,3'-diol, dihexadecanoate
IUPAC: [4-[18-(4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate

Names & synonyms

637-05-8[4-[18-(4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate(4-(18-(4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-3,5,5-trimethylcyclohex-3-en-1-yl) hexadecanoateRefChem:119143beta,beta-Carotene-3,3'-diol, dihexadecanoateDTXSID301278998beta,beta-Carotene-3,3'-diyl dihexadecanoateI(2),I(2)-Carotene-3,3a(2)-diol, dihexadecanoate

Database identifiers

CAS: 637-05-8
PubChem CID: 72132
DTXSID: DTXSID301278998

Properties

Computed structural properties

XLogP: 26.7
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 42
Heavy atoms: 76
Formal charge: 0
Complexity: 1,850

Related reactions

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Compound notes

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