(2S,3R,5R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 5319224
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,5R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C28H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJRBORPEVKCEQD-JGAMMTJQSA-N |
| Fcsp3 | 0.8928571428571429 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (2S,3R,5R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.324 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 494.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.143947800000001 |
| Inchi | InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15?,16?,18-,20+,21-,22-,23?,25+,26+,27?,28?/m0/s1 |
| Smiles | CC(CC(C(C)([C@H]1CCC2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients