Bis(Gorgiacerol)Amine
PubChem CID: 15720534
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | bis(gorgiacerol)amine, methyl (2R,3R,7S,8R,9R)-8-hydroxy-7-(((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(15),11-triene-12-carboxylate, methyl (2R,3R,7S,8R,9R)-8-hydroxy-7-[[(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(15),11-triene-12-carboxylate, methyl (2S,3R,7S,8R,9R)-8-hydroxy-7-(((2S,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(15),11-triene-12-carboxylate, methyl (2S,3R,7S,8R,9R)-8-hydroxy-7-[[(2S,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(15),11-triene-12-carboxylate, CHEMBL538175 |
|---|---|
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2R,3R,7S,8R,9R)-8-hydroxy-7-[[(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(15),11-triene-12-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C42H47NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNHYDXTWWOIVKJ-XSDNBSJSSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.65 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.738 |
| Compound Name | Bis(Gorgiacerol)Amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 757.31 |
| Formal Charge | 0.0 |
| 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 | 0.0 |
| Esol | -7.641910054545454 |
| Inchi | InChI=1S/C42H47NO12/c1-17(2)21-11-27-23(39(46)50-9)13-29(52-27)33(19(5)6)31-15-25(41(48)54-31)35(37(21)44)43-36-26-16-32(55-42(26)49)34(20(7)8)30-14-24(40(47)51-10)28(53-30)12-22(18(3)4)38(36)45/h13-16,21-22,31-38,43-45H,1,3,5,7,11-12H2,2,4,6,8-10H3/t21-,22-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C=C(O2)[C@@H]([C@H]3C=C([C@@H]([C@@H]1O)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(=O)O3)C(=C)C)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients