Protoxylocarpin H
PubChem CID: 44614140
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| Compound Synonyms | Protoxylocarpin H, ((5R,7R,8R,9R,10R,13S,17S)-17-((3S,5R)-5-(2-hydroxy-3,3-dimethyloxiran-2-yl)oxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate, (1R,2R,7R,9R,10R,14S,15S)-14-((3S,5R)-5-((2R)-2-Hydroxy-3,3-dimethyloxiran-2-yl)oxolan-3-yl)-2,6,6,10,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-3,11-dien-9-yl acetic acid, (1R,2R,7R,9R,10R,14S,15S)-14-[(3S,5R)-5-[(2R)-2-Hydroxy-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-9-yl acetic acid, [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-(2-hydroxy-3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate, CHEMBL1075702, 1198400-17-7 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-(2-hydroxy-3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C32H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAHZUXRWDAYHCB-HCEUJBAUSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Protoxylocarpin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.329 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 526.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.997926800000002 |
| Inchi | InChI=1S/C32H46O6/c1-18(33)37-25-16-23-27(2,3)24(34)12-14-30(23,7)22-11-13-29(6)20(9-10-21(29)31(22,25)8)19-15-26(36-17-19)32(35)28(4,5)38-32/h10,12,14,19-20,22-23,25-26,35H,9,11,13,15-17H2,1-8H3/t19-,20+,22-,23+,25-,26-,29+,30-,31+,32?/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](OC5)C6(C(O6)(C)C)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients