(1S,3S,9R,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
PubChem CID: 163056236
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3S,9R,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APOPUTYAPYVYFW-WZUDOXNBSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.085 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.305 |
| Compound Name | (1S,3S,9R,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.808098200000002 |
| Inchi | InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)22-15-20(31)24-26(3,4)35-23(32)10-12-30(24)16-29(22,30)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,22-,24+,27+,28-,29-,30+/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@H]([C@H]6[C@]4(C5)C=CC(=O)OC6(C)C)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients