methyl (2R,3S,6E,8S,9R,15R)-8-hydroxy-15-[[(2R,3R,7S,8R,9R)-8-hydroxy-12-methoxycarbonyl-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-7-yl]amino]-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
PubChem CID: 162950597
Connections displayed (default: 10).
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| Topological Polar Surface Area | 184.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2R,3S,6E,8S,9R,15R)-8-hydroxy-15-[[(2R,3R,7S,8R,9R)-8-hydroxy-12-methoxycarbonyl-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-7-yl]amino]-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C42H47NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQRMDYWCKANQIL-CQSMMKHWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 10.0 |
| Compound Name | methyl (2R,3S,6E,8S,9R,15R)-8-hydroxy-15-[[(2R,3R,7S,8R,9R)-8-hydroxy-12-methoxycarbonyl-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-7-yl]amino]-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 757.31 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 757.31 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 757.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.641910054545457 |
| Inchi | InChI=1S/C42H47NO12/c1-17(2)21-12-28-24(40(47)51-10)15-32(53-28)34(20(7)8)38-36(25(11-27(21)44)42(49)55-38)43-35-26-16-31(54-41(26)48)33(19(5)6)30-14-23(39(46)50-9)29(52-30)13-22(18(3)4)37(35)45/h11,14-16,21-22,27,31,33-38,43-45H,1,3,5,7,12-13H2,2,4,6,8-10H3/b25-11+/t21-,22-,27+,31-,33+,34+,35+,36-,37-,38+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C=C(O2)[C@@H]([C@H]3[C@@H](/C(=C\[C@@H]1O)/C(=O)O3)N[C@@H]4[C@@H]([C@H](CC5=C(C=C(O5)[C@@H]([C@H]6C=C4C(=O)O6)C(=C)C)C(=O)OC)C(=C)C)O)C(=C)C)C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients