(1S,3R,7R,10S,13R,15R,16S,17R,18R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.016,18]icosane-5,14-dione
PubChem CID: 46188023
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,13R,15R,16S,17R,18R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.016,18]icosane-5,14-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C29H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYIRQQCRXRFTJA-JVGKYBHDSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -2.935 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.154 |
| Compound Name | (1S,3R,7R,10S,13R,15R,16S,17R,18R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.016,18]icosane-5,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.267 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 532.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.883006000000002 |
| Inchi | InChI=1S/C29H40O9/c1-13-10-16(36-25(13)34)22(31)14(2)20-21-24(33)23(32)15-6-7-17-26(3,4)37-18-11-19(30)38-29(17,18)12-28(15,35)9-8-27(20,21)5/h10,14-18,20-22,24,31,33,35H,6-9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21+,22-,24+,27+,28-,29+/m0/s1 |
| Smiles | CC1=C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]4(C[C@@]56[C@@H](CC[C@H]4C(=O)[C@@H]3O)C(O[C@@H]5CC(=O)O6)(C)C)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients