(2R)-3-[[3-[3-acetamido-5-[3-acetamido-6-methyl-4-oxidanyl-5-[3,4,5-tris(oxidanyl)-6-[(2-oxidanyl-5-oxidanylidene-cyclopenten-1-yl)carbamoyl]oxan-2-yl]oxy-oxan-2-yl]oxy-4-oxidanyl-6-[[3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-aminocarbonyl-4-aminocarbonyloxy-5-methyl-5-oxidanyl-oxan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidene-nonadeca-2,6,13,17-tetraenoxy]propanoic acid

Systemtic Name: (2R)-3-[[3-[3-acetamido-5-[3-acetamido-6-methyl-4-oxidanyl-5-[3,4,5-tris(oxidanyl)-6-[(2-oxidanyl-5-oxidanylidene-cyclopenten-1-yl)carbamoyl]oxan-2-yl]oxy-oxan-2-yl]oxy-4-oxidanyl-6-[[3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-aminocarbonyl-4-aminocarbonyloxy-5-methyl-5-oxidanyl-oxan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidene-nonadeca-2,6,13,17-tetraenoxy]propanoic acid Openeye Name: (2R)-3-[[3-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxo-cyclopenten-1-yl)carbamoyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(3,4,5,6-tetrahydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyl-tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylene-nonadeca-2,6,13,17-tetraenoxy]propanoic acid CAS Name: (2R)-3-[[3-[[3-acetamido-5-[[3-acetamido-4-hydroxy-6-methyl-5-[[3,4,5-trihydroxy-6-[[(2-hydroxy-5-oxo-1-cyclopentenyl)amino]-oxomethyl]-2-oxanyl]oxy]-2-oxanyl]oxy]-4-hydroxy-6-[(3,4,5,6-tetrahydroxy-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyl-2-oxanyl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylenenonadeca-2,6,13,17-tetraenoxy]propanoic acid IUPAC Name: (2R)-3-[[3-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid Traditional Name: (2R)-3-[[3-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-keto-cyclopenten-1-yl)carbamoyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(3,4,5,6-tetrahydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyl-tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylene-nonadeca-2,6,13,17-tetraenoxy]propionic acid Formula: C68H106N5O34P MolecularWeight: 1568.556101

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N)(C)O)OC(=O)N)COC4C(C(C(C(O4)O)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O

Isomeric SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OC[C@H](C(=O)O)OC/C=C(/C)\CC/C=C/C(C)(C)CCC(=C)C/C=C(\C)/CCC=C(C)C)C(=O)N)(C)O)OC(=O)N)COC4C(C(C(C(O4)O)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O

InChI

InChI=1S/C68H106N5O34P/c1-29(2)15-14-17-30(3)18-19-32(5)22-25-67(9,10)24-13-12-16-31(4)23-26-95-39(59(88)89)28-97-108(93,94)107-65-54(55(105-66(70)91)68(11,92)56(104-65)57(69)86)103-62-42(72-35(8)75)44(79)52(38(99-62)27-96-63-49(84)46(81)48(83)60(90)106-63)101-61-41(71-34(7)74)43(78)51(33(6)98-61)100-64-50(85)45(80)47(82)53(102-64)58(87)73-40-36(76)20-21-37(40)77/h13,15,18,23-24,33,38-39,41-56,60-65,76,78-85,90,92H,5,12,14,16-17,19-22,25-28H2,1-4,6-11H3,(H2,69,86)(H2,70,91)(H,71,74)(H,72,75)(H,73,87)(H,88,89)(H,93,94)/b24-13+,30-18+,31-23-/t33?,38?,39-,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,60?,61?,62?,63?,64?,65?,68?/m1/s1