(3S,5R,10S,13S,14S,17S)-17-[(2R,5S)-5-hydroperoxy-6-methylhept-6-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
PubChem CID: 44478409
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| Compound Synonyms | CHEMBL1077646 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | DYSGKRAFNMJFSM-GIXIAERCSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | (3S,5R,10S,13S,14S,17S)-17-[(2R,5S)-5-hydroperoxy-6-methylhept-6-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,10S,13S,14S,17S)-17-[(2R,5S)-5-hydroperoxy-6-methylhept-6-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.702902000000002 |
| Inchi | InChI=1S/C30H48O4/c1-18(2)23(34-33)10-9-19(3)20-11-16-30(8)26-21(12-15-29(20,30)7)28(6)14-13-25(32)27(4,5)24(28)17-22(26)31/h19-20,23-25,32-33H,1,9-17H2,2-8H3/t19-,20+,23+,24+,25+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(=C)C)OO)[C@@H]1CC[C@]2([C@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Xlogp | 6.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O4 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients