ethyl 2-{[3,4-bis(acetyloxy)-6-{[(6aRS,6bSR,8aSR,11SR,14bSR)-11-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,1 2a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxane-2-carbonyl]amino}-3-(1H-indol-3-yl)propanoate
Chemical Structure Depiction of
ethyl 2-{[3,4-bis(acetyloxy)-6-{[(6aRS,6bSR,8aSR,11SR,14bSR)-11-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,1 2a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxane-2-carbonyl]amino}-3-(1H-indol-3-yl)propanoate
ethyl 2-{[3,4-bis(acetyloxy)-6-{[(6aRS,6bSR,8aSR,11SR,14bSR)-11-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,1 2a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxane-2-carbonyl]amino}-3-(1H-indol-3-yl)propanoate
Compound characteristics
| Compound ID: | N016-0018 |
| Compound Name: | ethyl 2-{[3,4-bis(acetyloxy)-6-{[(6aRS,6bSR,8aSR,11SR,14bSR)-11-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,1 2a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxane-2-carbonyl]amino}-3-(1H-indol-3-yl)propanoate |
| Molecular Weight: | 1675.94 |
| Molecular Formula: | C91 H114 N6 O24 |
| Smiles: | CCOC(C(Cc1c[nH]c2ccccc12)NC(C1C(C(C(C(OC2C(C(C(C(NC(Cc3c[nH]c4ccccc34)C(=O)OCC)=O)OC2OC2CC[C@@]3(C)C(CC[C@]4(C)C3C(C=C3C5C[C@](C)(CC[C@]5(C)CC[C@]34C)C(NC(Cc3c[nH]c4ccccc34)C(=O)OCC)=O)=O)[C@@]2(C)C)OC(C)=O)OC(C)=O)O1)OC(C)=O)OC(C)=O)OC(C)=O)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 10.1639 |
| logD: | 10.1639 |
| logSw: | -6.0773 |
| Hydrogen bond acceptors count: | 36 |
| Hydrogen bond donors count: | 6 |
| Polar surface area: | 308.921 |
| InChI Key: | BBELBBMAOHCYGR-XBUBHNLHSA-N |