(5R,7R,10S,13S,14S,17S)-7-hydroxy-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 15894660
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,7R,10S,13S,14S,17S)-7-hydroxy-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJXSMALGDPXUIM-FHMQCUFFSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.504 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.07 |
| Compound Name | (5R,7R,10S,13S,14S,17S)-7-hydroxy-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.193908200000001 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)15-20(31)16-19(3)21-9-14-30(8)26-22(10-13-29(21,30)7)28(6)12-11-25(33)27(4,5)24(28)17-23(26)32/h15,19-21,23-24,31-32H,9-14,16-17H2,1-8H3/t19-,20-,21-,23+,24-,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](C[C@H](C=C(C)C)O)[C@@H]1CC[C@]2([C@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)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