(2R,6R)-2-methyl-3-methylidene-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
PubChem CID: 162925504
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,6R)-2-methyl-3-methylidene-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C31H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHDRSYXGPSCEMR-ISVQOSMTSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -5.021 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.321 |
| Compound Name | (2R,6R)-2-methyl-3-methylidene-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic 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 | -6.456171000000002 |
| Inchi | InChI=1S/C31H46O4/c1-18(17-24(32)19(2)20(3)27(34)35)21-11-15-31(8)23-9-10-25-28(4,5)26(33)13-14-29(25,6)22(23)12-16-30(21,31)7/h18,20-21,25H,2,9-17H2,1,3-8H3,(H,34,35)/t18-,20-,21-,25+,29-,30-,31+/m1/s1 |
| Smiles | C[C@H](CC(=O)C(=C)[C@@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients