(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2S,4S,6R)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
PubChem CID: 163009969
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2S,4S,6R)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C29H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRHVLQMEQPABHG-QNQKMYPGSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -3.494 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.519 |
| Compound Name | (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2S,4S,6R)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6607152 |
| Inchi | InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16-,17+,18+,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1 |
| Smiles | C[C@H]([C@@H]1C[C@@H](C[C@@H](O1)O)C(C)C)[C@H]2CC(=O)[C@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@@H]([C@@H]5[C@@]4(CC[C@H]([C@@H]5O)O)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients