(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 134150973
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| Compound Synonyms | CHEMBL3964521 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTQHISKEIJIXFW-FFNVLFJQSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.136 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.428 |
| Compound Name | (5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.229995000000002 |
| Inchi | InChI=1S/C30H50O5/c1-17(15-19(31)25(34)27(4,5)35)18-9-10-20-28(18,6)13-11-21-29(7)14-12-23(32)26(2,3)22(29)16-24(33)30(20,21)8/h10,17-19,21-22,24-25,31,33-35H,9,11-16H2,1-8H3/t17-,18-,19+,21+,22-,24+,25-,28-,29+,30-/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC=C2[C@]1(CC[C@H]3[C@]2([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 Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients