(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,3R)-2,3-dihydroxy-6,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 162862950
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,3R)-2,3-dihydroxy-6,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H46O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HXWZQRICWSADMH-SEHXZECUSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -3.854 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.918 |
| Compound Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,3R)-2,3-dihydroxy-6,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8952540000000013 |
| Inchi | InChI=1S/C28H46O6/c1-24(2,3)10-9-23(32)27(6,33)22-8-12-28(34)17-13-19(29)18-14-20(30)21(31)15-25(18,4)16(17)7-11-26(22,28)5/h13,16,18,20-23,30-34H,7-12,14-15H2,1-6H3/t16-,18-,20+,21-,22-,23+,25+,26+,27-,28+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@](C)([C@@H](CCC(C)(C)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients