methyl (2S,6R)-2-methyl-3-methylidene-6-[(4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
PubChem CID: 163059457
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2S,6R)-2-methyl-3-methylidene-6-[(4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZJIIJSJLBIJDO-NXDZLFHSSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.327 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.816 |
| Compound Name | methyl (2S,6R)-2-methyl-3-methylidene-6-[(4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.904798200000003 |
| Inchi | InChI=1S/C30H42O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22H,1,8-15H2,2-7H3/t17-,18+,19+,20-,21+,22-,29+,30-/m1/s1 |
| Smiles | C[C@H]1[C@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)[C@H](C)C(=O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients