(Q105216221)

English

methyl (1R,4S)-4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

group of stereoisomers with the chemical formula C₃₆H₄₅NO₁₄

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instance of

group of stereoisomers

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subclass of

anthracycline polyketide

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inferred from

anthracycline polyketide

mass

715.28400512 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₆H₄₅NO₁₄

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canonical SMILES

O=C1C=2C=C3C(=C(O)C2C(=O)C=4C(O)=CC=C(O)C14)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6)C(N(C)C)C5)CC(O)(CC)C3C(=O)OC

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isomeric SMILES

CCC1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC

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Identifiers

InChI

InChI=1S/C36H45NO14/c1-7-36(46)13-22(50-23-11-18(37(4)5)34(15(3)49-23)51-24-12-21(40)30(41)14(2)48-24)25-16(29(36)35(45)47-6)10-17-26(32(25)43)33(44)28-20(39)9-8-19(38)27(28)31(17)42/h8-10,14-15,18,21-24,29-30,34,38-41,43,46H,7,11-13H2,1-6H3/t14?,15?,18?,21?,22-,23?,24?,29-,30?,34?,36?/m0/s1

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InChIKey

PXKJRTZJMGPOGS-CWIRTANJSA-N

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PubChem CID

311985

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matched by identifier from

InChIKey

PXKJRTZJMGPOGS-CWIRTANJSA-N

(Q105216221)

methyl (1R,4S)-4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

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