(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
PubChem CID: 44478677
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| Compound Synonyms | CHEMBL1077778 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R,10S,13S,14S,17S)-17-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAWUBULPPJPQDA-HRHJAXJRSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3S,5R,10S,13S,14S,17S)-17-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.860196600000002 |
| Inchi | InChI=1S/C30H46O5/c1-18(10-9-13-26(2,3)35-34)19-11-15-29(7)25-20(31)16-22-27(4,5)23(33)12-14-28(22,6)24(25)21(32)17-30(19,29)8/h9,13,18-19,22-23,33-34H,10-12,14-17H2,1-8H3/b13-9+/t18-,19-,22-,23-,28-,29+,30-/m0/s1 |
| Smiles | C[C@@H](C/C=C/C(C)(C)OO)[C@@H]1CC[C@]2([C@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients