(1R,4S,5R,8R,10R,11S,13R,14R,18S,21S)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
PubChem CID: 101281204
Connections displayed (default: 10).
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| Compound Synonyms | DTXSID501158998, 59219-67-9, Olean-12-en-28-oic acid, 2,3,21-trihydroxy-, I(3)-lactone, (2I(2),3I(2),21I(2))- |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5R,8R,10R,11S,13R,14R,18S,21S)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUVAYEJVIWVPPP-DALLGOPESA-N |
| Fcsp3 | 0.9 |
| Logs | -5.502 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.733 |
| Compound Name | (1R,4S,5R,8R,10R,11S,13R,14R,18S,21S)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.506802800000002 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-21-27(5)15-19(31)23(32)26(3,4)20(27)10-11-29(21,7)28(17,6)12-13-30(18)16-22(25)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)C)(C[C@@H]([C@@H](C3(C)C)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polyalthia Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients