methyl (2S,5S)-5-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoate
PubChem CID: 162944784
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2S,5S)-5-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMBACTHBBJOGIN-DVFSKWCBSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.938 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.216 |
| Compound Name | methyl (2S,5S)-5-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.686069400000003 |
| Inchi | InChI=1S/C31H50O4/c1-19(2)24(32)11-9-20(27(34)35-8)21-13-17-31(7)23-10-12-25-28(3,4)26(33)15-16-29(25,5)22(23)14-18-30(21,31)6/h20-21,24-26,32-33H,1,9-18H2,2-8H3/t20-,21-,24-,25-,26+,29+,30-,31+/m0/s1 |
| Smiles | CC(=C)[C@H](CC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iva Asperifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients