(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoyloxy]-14-oxidanylidene-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

Systemtic Name: (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoyloxy]-14-oxidanylidene-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid Openeye Name: (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-[2-(tert-butoxycarbonylamino)acetyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid CAS Name: (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxoethoxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid IUPAC Name: (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid Traditional Name: (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-[2-(tert-butoxycarbonylamino)acetyl]oxy-14-keto-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid Formula: C37H57NO7 MolecularWeight: 627.85098

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)CNC(=O)OC(C)(C)C)C)C)C2C1C)C)C

Isomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)CNC(=O)OC(C)(C)C)C)C)C2[C@H]1C)C)C

InChI

InChI=1S/C37H57NO7/c1-21-11-14-33(6)17-18-35(8)23(28(33)22(21)2)19-24(39)29-34(7)15-13-26(44-27(40)20-38-31(43)45-32(3,4)5)37(10,30(41)42)25(34)12-16-36(29,35)9/h19,21-22,25-26,28-29H,11-18,20H2,1-10H3,(H,38,43)(H,41,42)/t21-,22+,25?,26-,28?,29?,33-,34+,35-,36-,37-/m1/s1