(1S,2R,10S,11R)-6,15-bis[(1R)-1,2-dihydroxyethyl]-5,7,10,11,14,16-hexamethylpentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3(8),4,6,13(18),14,16-hexaene-9,12-dione
PubChem CID: 163049620
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,10S,11R)-6,15-bis[(1R)-1,2-dihydroxyethyl]-5,7,10,11,14,16-hexamethylpentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3(8),4,6,13(18),14,16-hexaene-9,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRJWQUZZGDMRDZ-KMQVPFGLSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.761 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.121 |
| Compound Name | (1S,2R,10S,11R)-6,15-bis[(1R)-1,2-dihydroxyethyl]-5,7,10,11,14,16-hexamethylpentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3(8),4,6,13(18),14,16-hexaene-9,12-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.750636070588237 |
| Inchi | InChI=1S/C28H32O6/c1-11-7-15-21(13(3)19(11)17(31)9-29)25(33)27(5)23(15)24-16-8-12(2)20(18(32)10-30)14(4)22(16)26(34)28(24,27)6/h7-8,17-18,23-24,29-32H,9-10H2,1-6H3/t17-,18-,23-,24+,27+,28-/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1[C@H](CO)O)C)C(=O)[C@]3([C@@H]2[C@@H]4[C@]3(C(=O)C5=C4C=C(C(=C5C)[C@H](CO)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients