(3R,5R,8R,9R,10R,13S,14R,17S)-17-[(2R,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID: 162958312
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,5R,8R,9R,10R,13S,14R,17S)-17-[(2R,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C32H56O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEQAVSIRSXMHPJ-FMSLPZACSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.288 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.358 |
| Compound Name | (3R,5R,8R,9R,10R,13S,14R,17S)-17-[(2R,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 472.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.454247600000002 |
| Inchi | InChI=1S/C32H56O2/c1-21(2)31(9)19-20-32(10,34-31)30(8)18-17-29(7)24(30)12-11-23-27(5)15-14-25(33)26(3,4)22(27)13-16-28(23,29)6/h21-25,33H,11-20H2,1-10H3/t22-,23+,24-,25+,27-,28+,29+,30-,31+,32+/m0/s1 |
| Smiles | CC(C)[C@]1(CC[C@](O1)(C)[C@]2(CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ballyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Liatris Squarrosa (Plant) Rel Props:Source_db:cmaup_ingredients