sodium [17-(5-ethyl-6-methyl-2-oxidanyl-4-oxidanylidene-heptan-2-yl)-6-[4-[5-[6-(hydroxymethyl)-3-[6-methyl-4-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Systemtic Name: sodium [17-(5-ethyl-6-methyl-2-oxidanyl-4-oxidanylidene-heptan-2-yl)-6-[4-[5-[6-(hydroxymethyl)-3-[6-methyl-4-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate Openeye Name: sodium [6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-(4-ethyl-1-hydroxy-1,5-dimethyl-3-oxo-hexyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate CAS Name: sodium sulfuric acid [6-[[4-[[5-[[3-[[3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-hydroxy-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-17-(5-ethyl-2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: sodium [6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(5-ethyl-2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate Traditional Name: sodium sulfuric acid [6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-(4-ethyl-1-hydroxy-3-keto-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C64H106NaO32S+ MolecularWeight: 1442.56201

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(C)C)C(=O)CC(C)(C1CCC2C1(CC=C3C2CC(C4C3(CCC(C4)OS(=O)(=O)O)C)OC5C(C(C(C(O5)C)O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)C)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)C)O.[Na+]

Isomeric SMILES

CCC(C(C)C)C(=O)CC(C)(C1CCC2C1(CC=C3C2CC(C4C3(CCC(C4)OS(=O)(=O)O)C)OC5C(C(C(C(O5)C)O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)C)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)C)O.[Na+]

InChI

InChI=1S/C64H106O32S.Na/c1-11-29(23(2)3)34(66)20-64(10,80)38-13-12-31-30-19-35(33-18-28(96-97(81,82)83)14-16-62(33,8)32(30)15-17-63(31,38)9)89-58-50(78)53(42(70)26(6)87-58)93-60-54(94-57-49(77)46(74)40(68)25(5)86-57)44(72)37(22-84-60)91-61-55(47(75)43(71)36(21-65)90-61)95-59-51(79)52(41(69)27(7)88-59)92-56-48(76)45(73)39(67)24(4)85-56;/h15,23-31,33,35-61,65,67-80H,11-14,16-22H2,1-10H3,(H,81,82,83);/q;+1