(7S,9S)-9-ethanoyl-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-[3-[(8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynylamino]-5-oxidanyl-oxan-2-yl]oxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione

Systemtic Name: (7S,9S)-9-ethanoyl-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-[3-[(8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynylamino]-5-oxidanyl-oxan-2-yl]oxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione Openeye Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-[3-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynylamino]-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione CAS Name: (7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-[3-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynylamino]-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione IUPAC Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-[3-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione Traditional Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-[3-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynylamino]-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone Formula: C48H53NO12 MolecularWeight: 835.93392

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)NCC#CC6(CCC7C6(CCC8C7CCC9=C8C=CC(=C9)O)C)O)O

Isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)NCC#C[C@@]6(CC[C@@H]7[C@@]6(CC[C@H]8[C@H]7CCC9=C8C=CC(=C9)O)C)O)O

InChI

InChI=1S/C48H53NO12/c1-23-41(52)33(49-18-6-15-48(58)17-14-32-29-11-9-25-19-26(51)10-12-27(25)28(29)13-16-46(32,48)3)20-36(60-23)61-35-22-47(57,24(2)50)21-31-38(35)45(56)40-39(43(31)54)42(53)30-7-5-8-34(59-4)37(30)44(40)55/h5,7-8,10,12,19,23,28-29,32-33,35-36,41,49,51-52,54,56-58H,9,11,13-14,16-18,20-22H2,1-4H3/t23-,28+,29+,32-,33-,35-,36-,41+,46-,47-,48-/m0/s1