(1R,2R,8S,10S,12R,13S,14S,15S,16S,17R,19S,21S)-5,13,16,24-tetramethyl-9,20-dimethylidene-3,26-dioxanonacyclo[13.11.0.01,23.02,6.02,14.08,13.010,12.016,21.017,19]hexacosa-5,23-diene-4,25-dione
PubChem CID: 15767608
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,8S,10S,12R,13S,14S,15S,16S,17R,19S,21S)-5,13,16,24-tetramethyl-9,20-dimethylidene-3,26-dioxanonacyclo[13.11.0.01,23.02,6.02,14.08,13.010,12.016,21.017,19]hexacosa-5,23-diene-4,25-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C30H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXUYVEOJJXPWBD-HYGRFSHISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.932 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.59 |
| Compound Name | (1R,2R,8S,10S,12R,13S,14S,15S,16S,17R,19S,21S)-5,13,16,24-tetramethyl-9,20-dimethylidene-3,26-dioxanonacyclo[13.11.0.01,23.02,6.02,14.08,13.010,12.016,21.017,19]hexacosa-5,23-diene-4,25-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.737208400000002 |
| Inchi | InChI=1S/C30H32O4/c1-11-15-7-21(15)27(5)17(11)9-19-13(3)25(31)33-29(19)23(27)24-28(6)18(12(2)16-8-22(16)28)10-20-14(4)26(32)34-30(20,24)29/h15-18,21-24H,1-2,7-10H2,3-6H3/t15-,16-,17+,18+,21-,22-,23+,24+,27-,28-,29+,30+/m1/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2([C@@]67[C@@H]5[C@]8([C@@H]9C[C@@H]9C(=C)[C@@H]8CC6=C(C(=O)O7)C)C)OC1=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients