methyl (Z)-3-[(1S,2R,4S,7S,8S,11R,12R,14R,17R,18R,19R)-18,19-diacetyloxy-7-(furan-3-yl)-1,8,16,16-tetramethyl-5-oxo-3,6,15-trioxahexacyclo[9.8.0.02,4.02,8.012,14.012,17]nonadecan-14-yl]prop-2-enoate
PubChem CID: 162904550
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (Z)-3-[(1S,2R,4S,7S,8S,11R,12R,14R,17R,18R,19R)-18,19-diacetyloxy-7-(furan-3-yl)-1,8,16,16-tetramethyl-5-oxo-3,6,15-trioxahexacyclo[9.8.0.02,4.02,8.012,14.012,17]nonadecan-14-yl]prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C32H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEAGLHRKYNPOAR-VMTIIPLCSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 8.0 |
| Compound Name | methyl (Z)-3-[(1S,2R,4S,7S,8S,11R,12R,14R,17R,18R,19R)-18,19-diacetyloxy-7-(furan-3-yl)-1,8,16,16-tetramethyl-5-oxo-3,6,15-trioxahexacyclo[9.8.0.02,4.02,8.012,14.012,17]nonadecan-14-yl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 598.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 598.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.8295455116279085 |
| Inchi | InChI=1S/C32H38O11/c1-16(33)39-21-22-27(3,4)43-30(12-9-20(35)37-7)15-31(22,30)19-8-11-28(5)23(18-10-13-38-14-18)41-26(36)25-32(28,42-25)29(19,6)24(21)40-17(2)34/h9-10,12-14,19,21-25H,8,11,15H2,1-7H3/b12-9-/t19-,21+,22+,23-,24-,25+,28-,29-,30-,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@@]3(C[C@@]3(OC2(C)C)/C=C\C(=O)OC)[C@H]4CC[C@]5([C@@H](OC(=O)[C@@H]6[C@@]5([C@@]4([C@H]1OC(=O)C)C)O6)C7=COC=C7)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients