(3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
PubChem CID: 162985504
Connections displayed (default: 10).
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C27H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMAQLTLNFFADJT-BFSKCCPLSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.98 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.196 |
| Compound Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7497788000000005 |
| Inchi | InChI=1S/C27H48O7/c1-13(2)22(32)17(29)10-14(3)15-11-18(30)24-25(15,4)9-7-20-26(5)8-6-16(28)23(33)21(26)19(31)12-27(20,24)34/h13-24,28-34H,6-12H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27+/m1/s1 |
| Smiles | C[C@H](C[C@H]([C@H](C(C)C)O)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Source_db:cmaup_ingredients