methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 10552895
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| Compound Synonyms | CHEMBL3325724, BDBM50058821 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | SCDFHIKTAWIANR-QLTLHDMSSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 484.355 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Uniprot Id | P00921, n.a. |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate |
| Total Atom Stereocenter Count | 10.0 |
| Nih Violation | False |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C31H48O4/c1-18-9-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)17-21(32)25-28(5)12-11-23(33)27(3,4)22(28)10-13-30(25,29)7/h17-19,22-25,33H,9-16H2,1-8H3/t18-,19+,22+,23+,24+,25-,28+,29-,30-,31+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC |
| Xlogp | 6.6 |
| Is Pains | False |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H48O4 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Stellatus (Plant) Rel Props:Source_db:npass_chem_all