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Molecule	10010427
Chemical name(s)	Yardenone A
Chemical formula	C₃₀H₄₈O₆
Molecular weight	504.698
Number of double bond equivalents (DBEs)	7.0
Number of all rings, size of smallest set of smallest rings	7, 5
Canonical name(s)	O=C1CCC2(C)C(OC1(C)C)CCC(C)C32... (truncated) (SMILES) C([H])([H])([H])C1([H])C([H])(... (truncated) (chiral SMILES) rel-(4'R,5'S,5aS,6R,7R,9aR)-4'... (truncated) (IUPAC from ACD/Name) spiro[1-benzoxepin-6(2H),2'(3'... (truncated) (Index from ACD/Name) InChI=1S/C30H48O6/c1-18-9-10-2... (truncated) (INChI) TXZQYJVCWLFJOA-ZXIRBURDSA-N (InChI Key) InChI=1/C30H48O6/c1-18-9-10-22... (truncated) (InChI with fixed H layer)
CAS-Number
Additional information	Links from Unichem: ChEMBL;ZINC;PubChem ('Thomson Pharma' subset);PubChem Compounds;Nikkaji
Molecule keywords	triterpenes; triterpenoids; cytotoxic activity; sponges; Axinella; Axinillidea; Axinella cf. bidderi (Burton,1959); polyepoxysqualene-derived triterpenes
DOI
13C Spectrum	10021723 Rating: 10
Type	13C
Measurement conditions
Temperature [K]	Unreported
Solvent	Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
Field Strength [MHz]	125
Assignment Method	COSY+Hetcor+longrange Hetcor
Literature	I. Carletti et al.: Yardenone A and B: New Cytotoxic Triterpenes from the Indian Ocean Sponge Axinella cf. bidderi, in: Journal of Natural Products, vol. 66/2003 (issue 1) , pp. 25 - 29 (DOI: 10.1021/np020208t)
Additional comments	weak cytotoxic activity against the human lung carcinoma cell line NSCLC-N6 L16;; Multiplicities generated automatically from H count
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