(3aR,4R,5E,9S,10Z,11aR)-9-[[(3S,3aR,4S,5E,9R,10Z,11aR)-4,9-dihydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID: 163029169
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3aR,4R,5E,9S,10Z,11aR)-9-[[(3S,3aR,4S,5E,9R,10Z,11aR)-4,9-dihydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C30H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPUCZQWCCLUQMO-NWZHILLVSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.766 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.357 |
| Compound Name | (3aR,4R,5E,9S,10Z,11aR)-9-[[(3S,3aR,4S,5E,9R,10Z,11aR)-4,9-dihydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.158986600000002 |
| Inchi | InChI=1S/C30H40O7/c1-15-6-8-20(17(3)12-25-27(23(32)10-15)19(5)29(34)36-25)14-21-28-24(33)11-16(2)7-9-22(31)18(4)13-26(28)37-30(21)35/h10-13,20-28,31-33H,5-9,14H2,1-4H3/b15-10+,16-11+,17-12-,18-13-/t20-,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 |
| Smiles | C/C/1=C\[C@H]([C@@H]2[C@@H](/C=C(\[C@@H](CC1)C[C@H]3[C@@H]4[C@H](/C=C(/CC[C@H](/C(=C\[C@H]4OC3=O)/C)O)\C)O)/C)OC(=O)C2=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thunbergia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients