(1R,4S,5R,8R,10S,13S,14R,19S,20S)-10,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one
PubChem CID: 15786200
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5R,8R,10S,13S,14R,19S,20S)-10,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSPNWBBGKPFXRL-VXHJDCNLSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.022 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.241 |
| Compound Name | (1R,4S,5R,8R,10S,13S,14R,19S,20S)-10,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.927303600000002 |
| Inchi | InChI=1S/C30H44O4/c1-24(2)19-10-13-27(5)20(25(19,3)12-11-21(24)31)9-8-18-22-29(7,33)28(6)15-17-30(22,23(32)34-28)16-14-26(18,27)4/h8-9,19-21,31,33H,10-17H2,1-7H3/t19-,20+,21-,25-,26+,27+,28-,29-,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)C)(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients