tricalcium [4-[[3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2-oxidanyl-propoxy]-oxidanidyl-phosphoryl]oxy-2,3,5,6-tetrakis(oxidanyl)cyclohexyl] phosphate

Systemtic Name: tricalcium [4-[[3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2-oxidanyl-propoxy]-oxidanidyl-phosphoryl]oxy-2,3,5,6-tetrakis(oxidanyl)cyclohexyl] phosphate Openeye Name: tricalcium [2,3,5,6-tetrahydroxy-4-[[2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-propoxy]-oxido-phosphoryl]oxy-cyclohexyl] phosphate CAS Name: tricalcium [2,3,5,6-tetrahydroxy-4-[[2-hydroxy-3-[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]propoxy]-oxidophosphoryl]oxycyclohexyl] phosphate IUPAC Name: tricalcium [2,3,5,6-tetrahydroxy-4-[[2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropoxy]-oxidophosphoryl]oxycyclohexyl] phosphate Traditional Name: tricalcium [2,3,5,6-tetrahydroxy-4-[[2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-propoxy]-oxido-phosphoryl]oxy-cyclohexyl] phosphate Formula: C66H110Ca3O36P4 MolecularWeight: 1723.687044

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C.CC(CCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C.[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C[C@H](CCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O)C2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C.C[C@H](CCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O)C2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C.[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C33H58O18P2.3Ca/c2*1-15(19-5-6-20-25-21(12-23(37)33(19,20)3)32(2)9-8-17(34)10-16(32)11-22(25)36)4-7-24(38)48-13-18(35)14-49-53(46,47)51-31-28(41)26(39)30(27(40)29(31)42)50-52(43,44)45;;;/h2*15-23,25-31,34-37,39-42H,4-14H2,1-3H3,(H,46,47)(H2,43,44,45);;;/q;;3*+2/p-6/t2*15-,16+,17-,18?,19?,20+,21+,22-,23+,25+,26?,27?,28?,29?,30?,31?,32+,33-;;;/m11.../s1