(3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
PubChem CID: 44478410
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1078563 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBFLQEDGXMQGSC-RZPVLNRESA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-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 | 456.36 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.638208200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)22(31)10-9-19(3)20-11-16-30(8)26-21(12-15-29(20,30)7)28(6)14-13-25(33)27(4,5)24(28)17-23(26)32/h19-20,22,24-25,31,33H,1,9-17H2,2-8H3/t19-,20+,22+,24+,25+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(=C)C)O)[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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients