(3R,4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 15894665
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTZXUCKPMYWPMM-PGZFGGCVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.155 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.455 |
| Compound Name | (3R,4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.915307400000001 |
| Inchi | InChI=1S/C30H50O3/c1-19(2)16-21(32)17-20(3)22-10-14-30(7)24-8-9-25-27(4,23(24)11-15-29(22,30)6)13-12-26(33)28(25,5)18-31/h8,16,20-23,25-26,31-33H,9-15,17-18H2,1-7H3/t20-,21-,22-,23-,25+,26+,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](C[C@H](C=C(C)C)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@]4(C)CO)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Macranthum (Plant) Rel Props:Source_db:cmaup_ingredients