dibutyl 2-{[6-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-2-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1,5-dibutoxy-1,5-dioxopentan-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,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carbonyl]amino}pentanedioate
Chemical Structure Depiction of
dibutyl 2-{[6-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-2-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1,5-dibutoxy-1,5-dioxopentan-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,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carbonyl]amino}pentanedioate
dibutyl 2-{[6-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-2-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1,5-dibutoxy-1,5-dioxopentan-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,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carbonyl]amino}pentanedioate
Compound characteristics
| Compound ID: | N016-0004 |
| Compound Name: | dibutyl 2-{[6-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-2-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1,5-dibutoxy-1,5-dioxopentan-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,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carbonyl]amino}pentanedioate |
| Molecular Weight: | 1546.95 |
| Molecular Formula: | C81 H131 N3 O25 |
| Smiles: | [H]C(CCC(=O)OCCCC)(C(=O)OCCCC)NC(C1C(C(C(C(OC2C(C(C(C(NC([H])(CCC(=O)OCCCC)C(=O)OCCCC)=O)OC2OC2CC[C@@]3(C)C(CC[C@]4(C)C3C(C=C3C5C[C@](C)(CC[C@]5(C)CC[C@]34C)C(NC([H])(CCC(=O)OCCCC)C(=O)OCCCC)=O)=O)[C@]2(C)C)O)O)O1)O)O)O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 10.1851 |
| logD: | 10.1851 |
| logSw: | -5.7565 |
| Hydrogen bond acceptors count: | 35 |
| Hydrogen bond donors count: | 8 |
| Polar surface area: | 319.16 |
| InChI Key: | QAAHAFKVIVRXCX-QZBDRXDHSA-N |