Solstitialin deriv 4704

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Basic information

CAS: 24470-33-5
Standard SMILES: C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12
InChIKey: XIVYFPUTCCJWCJ-UHFFFAOYSA-N
Molecular formula: C17H22O6
Average molar mass: 322.4 g/mol
Monoisotopic mass: 322.14163842

Overview

Solstitialin deriv 4704 is a sesquiterpene lactone.

Names & identifiers

Preferred name: Solstitialin deriv 4704
IUPAC: (3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl)methyl acetate
English name: solstitialin A 13-acetate
Molecular formula: C17H22O6
Molecular weight: 322.35

Names & synonyms

SOLSTITIALIN DERIV 4704Compound NP-001392MEGxp0_000512orb3172692DTXSID20947367CHEBI:182122NSC352265AKOS040740064NSC-352265NCGC00385053-01(3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl)methyl acetateT131007

Show more names

AcetylsolstitalinSolstitialin 13-acetatesolstitialin A 13-acetateSOLSTITIALIN A 13-ACETATE(SH)SOLANINE, ALPHA-(SOLATUNINE)(SH)Azuleno[4,5-b]furan-2(3H)-one, 3-[(acetyloxy)methyl]decahydro-3,8-dihydroxy-6,9-bis(methylene)-, (3R,3aR,6aR,8S,9aR,9bR)-(3R)-3α-(Acetoxymethyl)-3aβ,4,5,6,6aβ,7,8,9,9aβ,9bα-decahydro-3,8α-dihydroxy-6,9-bis(methylene)azuleno[4,5-b]furan-2(3H)-one

(3,8-Dihydroxy-6,9-dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-3-yl)methyl acetate(3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]uran-3-yl)methyl acetateNCGC00385053-01_C17H22O6_[3,8-Dihydroxy-6,9-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-3-yl]methyl acetate

Database identifiers

CAS: 24470-33-5
PubChem CID: 434576
DTXSID: DTXSID20947367
ChEBI: CHEBI:182122

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 93.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 582

Physicochemical properties

Boiling point: 502.9 · 502.9±50.0 °C(Predicted)
Density: 1.3 · 1.30±0.1 g/cm3(Predicted)
pka: 11.7 · 11.70±0.40(Predicted)

Related reactions

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Compound notes

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