(2S)-2-[(3S,4S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
PubChem CID: 10814325
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL518610, BDBM50478897 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | Q9YQ12, n.a. |
| Iupac Name | (2S)-2-[(3S,4S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWCRCEJGWLWBDH-NVWYCCQMSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.719 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.187 |
| Compound Name | (2S)-2-[(3S,4S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.841502000000002 |
| Inchi | InChI=1S/C30H48O4/c1-19(2)8-7-9-20(26(33)34)21-12-16-30(6)23-10-11-24-27(3,22(23)13-17-29(21,30)5)15-14-25(32)28(24,4)18-31/h8,10,20-22,24-25,31-32H,7,9,11-18H2,1-6H3,(H,33,34)/t20-,21-,22-,24+,25-,27+,28+,29-,30+/m0/s1 |
| Smiles | CC(=CCC[C@@H]([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)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Ailanthoides (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Picrasma Crenata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sorbaria Sorbifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all