disodium 2-[[(5aR,5bR)-9-(2-carboxylatophenyl)carbonyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxycarbonyl]benzoate

Systemtic Name: disodium 2-[[(5aR,5bR)-9-(2-carboxylatophenyl)carbonyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxycarbonyl]benzoate Openeye Name: disodium 2-[[(5aR,5bR)-9-(2-carboxylatobenzoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxycarbonyl]benzoate CAS Name: disodium 2-[[(5aR,5bR)-9-[(2-carboxylatophenyl)-oxomethoxy]-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy-oxomethyl]benzoate IUPAC Name: disodium 2-[[(5aR,5bR)-9-(2-carboxylatobenzoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxycarbonyl]benzoate Traditional Name: disodium 2-[[(5aR,5bR)-9-(2-carboxylatobenzoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxycarbonyl]benzoate Formula: C46H56Na2O8 MolecularWeight: 782.91158

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C6=CC=CC=C6C(=O)[O-])C)COC(=O)C7=CC=CC=C7C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC(=C)C1CCC2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5C4(CCC(C5(C)C)OC(=O)C6=CC=CC=C6C(=O)[O-])C)C)COC(=O)C7=CC=CC=C7C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C46H58O8.2Na/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50;;/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50);;/q;2*+1/p-2/t28?,33?,34?,35?,36?,37?,43?,44-,45-,46?;;/m1../s1