(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
PubChem CID: 9805290
Connections displayed (default: 10).
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| Compound Synonyms | 465-18-9, 8EC05EK77F, UNII-8EC05EK77F, (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid, CHEMBL461276, SCHEMBL12830819, HY-N2993, AKOS037514957, DA-56974, MS-28980, CS-0023649, F20728, Q27270257, (16.ALPHA.)-16-HYDROXY-24-METHYLENE-3-OXOLANOSTA-7,9(11)-DIEN-21-OIC ACID, 16.ALPHA.-HYDROXY-24-METHYLENE-3-OXO-5.ALPHA.-LANOSTA-7,9(11)-DIENE-30-OIC ACID, 16alpha-Hydroxy-24-methylene-3-oxo-5alpha-lanosta-7,9(11)-diene-21-oic acid, LANOSTA-7,9(11)-DIEN-21-OIC ACID, 16-HYDROXY-24-METHYLENE-3-OXO-, (16.ALPHA.)-, LANOSTA-7,9(11)-DIEN-21-OIC ACID, 16.ALPHA.-HYDROXY-24-METHYLENE-3-OXO-, (2r)-2-[(5r,10s,13r,14r,16r,17r)-16-hydroxy-3-keto-4,4,10,13,14-pentamethyl1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C31H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPKYWYZPIVAHKU-WMNQUVFJSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -5.084 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.049 |
| Compound Name | (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.241971000000002 |
| Inchi | InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,32H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,26+,29-,30-,31+/m1/s1 |
| Smiles | CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mallotus Pallidus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all