methyl (2S,6R)-6-[(3R,4S,5S,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
PubChem CID: 162974197
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2S,6R)-6-[(3R,4S,5S,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYROPCNVGGONIU-CUBDEJAJSA-N |
| Fcsp3 | 0.8 |
| Logs | -7.683 |
| Rotatable Bond Count | 7.0 |
| Logd | 7.626 |
| Compound Name | methyl (2S,6R)-6-[(3R,4S,5S,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.954996600000003 |
| Inchi | InChI=1S/C30H46O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-27-23(15-26(33)30(20,21)6)29(5)13-12-24(31)19(4)22(29)14-25(27)32/h17-22,24,26,31,33H,1,8-15H2,2-7H3/t17-,18+,19+,20-,21+,22+,24-,26+,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)[C@H](C)C(=O)OC)C)O)C)O |
| Nring | 5.0 |
| 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