[(1R,11R,16R)-17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 5320171
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,11R,16R)-17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C39H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVGHEOPJZLXYKH-IKXCFMKRSA-N |
| Fcsp3 | 0.5641025641025641 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(1R,11R,16R)-17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.309 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 674.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 674.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.569401848979593 |
| Inchi | InChI=1S/C39H46O10/c1-21-26(25-14-15-44-19-25)16-27-33(21)39(6)28(17-32(43)48-27)38(5)30(47-23(3)41)18-29(46-22(2)40)37(4)20-45-34(35(37)38)36(39)49-31(42)13-12-24-10-8-7-9-11-24/h7-15,19,26-30,32,34-36,43H,16-18,20H2,1-6H3/b13-12+/t26?,27?,28?,29?,30?,32?,34?,35?,36?,37-,38+,39-/m1/s1 |
| Smiles | CC1=C2C(CC1C3=COC=C3)OC(CC4[C@]2(C(C5C6[C@@]4(C(CC([C@]6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C7=CC=CC=C7)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients