(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[[(E)-4-(4-ethylpiperazin-1-yl)but-2-enyl]-methyl-amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-1-oxacyclotetradecane-2,10-dione

Systemtic Name: (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[[(E)-4-(4-ethylpiperazin-1-yl)but-2-enyl]-methyl-amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-1-oxacyclotetradecane-2,10-dione Openeye Name: (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[[(E)-4-(4-ethylpiperazin-1-yl)but-2-enyl]-methyl-amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CAS Name: (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-6-[[(2S,3R,4S,6R)-4-[[(E)-4-(4-ethyl-1-piperazinyl)but-2-enyl]-methylamino]-3-hydroxy-6-methyl-2-oxanyl]oxy]-12,13-dihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name: (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[[(E)-4-(4-ethylpiperazin-1-yl)but-2-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione Traditional Name: (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[[(E)-4-(4-ethylpiperazino)but-2-enyl]-methyl-amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone Formula: C47H85N3O13 MolecularWeight: 900.1901

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)CC=CCN4CCN(CC4)CC)O)(C)OC)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C/C=C/CN4CCN(CC4)CC)O)(C)OC)C)C)O)(C)O

InChI

InChI=1S/C47H85N3O13/c1-15-35-47(11,56)40(53)30(5)37(51)28(3)26-46(10,58-14)42(31(6)39(32(7)43(55)61-35)62-36-27-45(9,57-13)41(54)33(8)60-36)63-44-38(52)34(25-29(4)59-44)48(12)19-17-18-20-50-23-21-49(16-2)22-24-50/h17-18,28-36,38-42,44,52-54,56H,15-16,19-27H2,1-14H3/b18-17+/t28-,29-,30+,31+,32-,33+,34+,35-,36+,38-,39+,40-,41+,42-,44+,45-,46+,47-/m1/s1