(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-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
PubChem CID: 44478412
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1080614 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GKUSRUNEHWJUSA-XQEGXIPOSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 34.0 |
| 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-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 | 897.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 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-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.353102000000002 |
| Inchi | InChI=1S/C30H48O4/c1-19(10-9-14-26(2,3)34-33)20-11-17-30(8)25-21(12-16-29(20,30)7)28(6)15-13-24(32)27(4,5)23(28)18-22(25)31/h9,14,19-20,23-24,32-33H,10-13,15-18H2,1-8H3/b14-9+/t19-,20-,23-,24-,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](C/C=C/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 | 6.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H48O4 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients