3-[[(10E,12Z,18E,20E)-15-[(E)-10-[bis(azanyl)methylideneamino]dec-6-en-2-yl]-10,14,18,22,26,30-hexamethyl-3,7,9,23,25,27,31,33,34,35-decakis(oxidanyl)-17-oxidanylidene-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxidanylidene-propanoic acid

Systemtic Name: 3-[[(10E,12Z,18E,20E)-15-[(E)-10-[bis(azanyl)methylideneamino]dec-6-en-2-yl]-10,14,18,22,26,30-hexamethyl-3,7,9,23,25,27,31,33,34,35-decakis(oxidanyl)-17-oxidanylidene-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxidanylidene-propanoic acid Openeye Name: 3-[[(10E,12Z,18E,20E)-15-[(E)-9-guanidino-1-methyl-non-5-enyl]-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxo-propanoic acid CAS Name: 3-[[(10E,12Z,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxopropanoic acid IUPAC Name: 3-[[(10E,12Z,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxopropanoic acid Traditional Name: 3-[[(10E,12Z,18E,20E)-15-[(E)-9-guanidino-1-methyl-non-5-enyl]-3,7,9,23,25,27,31,33,34,35-decahydroxy-17-keto-10,14,18,22,26,30-hexamethyl-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-keto-propionic acid Formula: C55H93N3O17 MolecularWeight: 1068.33682

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C(CC(C(C=CC=C(C(=O)OC(C(C=CC=C(C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)O)OC(=O)CC(=O)O)O)O)C)C)C(C)CCCC=CCCCN=C(N)N)C)C)O)O)C)O

Isomeric SMILES

CC1CCC(C(C(CC(C(/C=C/C=C(/C(=O)OC(C(/C=C\C=C(\C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)O)OC(=O)CC(=O)O)O)O)/C)C)C(C)CCC/C=C/CCCN=C(N)N)\C)C)O)O)C)O

InChI

InChI=1S/C55H93N3O17/c1-32-17-14-19-36(5)51(35(4)16-12-10-8-9-11-13-23-58-54(56)57)74-53(71)37(6)20-15-18-33(2)45(63)29-46(64)38(7)43(61)22-21-34(3)48(66)31-55(72)52(70)47(65)28-42(75-55)26-39(59)24-41(25-40(60)27-44(32)62)73-50(69)30-49(67)68/h8-9,14-15,17-20,33-36,38-48,51-52,59-66,70,72H,10-13,16,21-31H2,1-7H3,(H,67,68)(H4,56,57,58)/b9-8+,18-15+,19-14-,32-17+,37-20+