Goniothalamicinone

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Basic information

CAS: 170900-27-3
Standard SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@H](O)CCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O1
InChIKey: DZWITTGSSIGAEW-VXPDQUSLSA-N
Molecular formula: C35H64O7
Average molar mass: 596.9 g/mol
Monoisotopic mass: 596.46520438

Overview

RN refers to (2,4-trans)-stereoisomer; isolated from Asimina longifolia; structure in first source

Names & identifiers

Preferred name: Goniothalamicinone
IUPAC: (3S,5R)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
English name: (3S,5R)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(1R)-1-hydroxypentadecy l]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
Molecular formula: C35H64O7
Molecular weight: 596.88

Names & synonyms

Goniothalamicinone170900-27-3RefChem:144149DTXSID909378565-(6,9-Dihydroxy-9-(tetrahydro-5-(1-hydroxypentadecyl)-2-furanyl)nonyl)dihydro-3-(2-oxopropyl)-2(3H)-furanone (2R-(2alpha(1(3S*,5R*),6R*,9R*),5beta(R*)))-(3S,5R)-5-[(6R,9R)-6,9-Dihydroxy-9-{(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl}nonyl]-3-(2-oxopropyl)oxolan-2-one2(3H)-Furanone, 5-(6,9-dihydroxy-9-(tetrahydro-5-(1-hydroxypentadecyl)-2-furanyl)nonyl)dihydro-3-(2-oxopropyl)-, (2R-(2alpha(1(3S*,5R*),6R*,9R*),5beta(R*)))-5-{6,9-Dihydroxy-9-[5-(1-hydroxypentadecyl)oxolan-2-yl]nonyl}-3-(2-oxopropyl)oxolan-2-one(3S,5R)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(1R)-1-hydroxypentadecy l]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one2(3H)-Furanone, 5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxypentadecyl]-2-furanyl]nonyl]dihydro-3-(2-oxopropyl)-, (3S,5R)-

Database identifiers

CAS: 170900-27-3
PubChem CID: 157332
DTXSID

Properties

Computed structural properties

XLogP: 8.4
Topological polar surface area: 113 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 26
Heavy atoms: 42
Formal charge: 0
Complexity: 713

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Compound notes

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