(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one
PubChem CID: 70693227
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| Compound Synonyms | CHEMBL2087213 |
|---|---|
| Topological Polar Surface Area | 37.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Is Pains | False |
| Molecular Formula | C29H39NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATKRAZULXLACEY-CEAGWFGBSA-N |
| Fcsp3 | 0.7241379310344828 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 433.298 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 433.298 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 433.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.425393200000001 |
| Inchi | InChI=1S/C29H39NO2/c1-18(31)22-11-12-23-20-10-9-19-17-29(25-8-6-5-7-21(25)26(32)30(29)4)16-15-27(19,2)24(20)13-14-28(22,23)3/h5-8,19-20,22-24H,9-17H2,1-4H3/t19-,20-,22+,23-,24-,27-,28+,29+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients