(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 101676161
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-2,3,11,14-tetrahydroxy-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 | 0.7 |
| Molecular Formula | C27H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAPRWEBJOOXLAB-UKTRSHMFSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -3.235 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.199 |
| Compound Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-2,3,11,14-tetrahydroxy-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 | 478.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9436812000000008 |
| Inchi | InChI=1S/C27H42O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,15,18-23,29-34H,1,6-10,12-13H2,2-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1 |
| Smiles | CC(=C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyanotis Vaga (Plant) Rel Props:Source_db:cmaup_ingredients