calcium; (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxidanylidene-2-(phenylmethyl)butanoate; (1S,2S,3R,4S,5S)-5-[1,3-bis(oxidanyl)propan-2-ylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol; hydrate

Systemtic Name: calcium; (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxidanylidene-2-(phenylmethyl)butanoate; (1S,2S,3R,4S,5S)-5-[1,3-bis(oxidanyl)propan-2-ylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol; hydrate Openeye Name: calcium; (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxo-butanoate; (1S,2S,3R,4S,5S)-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol; hydrate CAS Name: calcium; (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-(phenylmethyl)butanoate; (1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol; hydrate IUPAC Name: calcium; (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate; (1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol; hydrate Traditional Name: calcium; (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-keto-butyrate; (1S,2S,3R,4S,5S)-5-[(2-hydroxy-1-methylol-ethyl)amino]-1-methylol-cyclohexane-1,2,3,4-tetrol; hydrate Formula: C48H71CaN3O14 MolecularWeight: 954.16704

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO.O.[Ca+2]

Isomeric SMILES

C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)CO.O.[Ca+2]

InChI

InChI=1S/2C19H25NO3.C10H21NO7.Ca.H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);5-9,11-18H,1-4H2;;1H2/q;;;+2;/p-2/t2*15-,16+,17-;6-,7-,8+,9-,10-;;/m000../s1