Bazzanin O
PubChem CID: 641708
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| Compound Synonyms | Bazzanin O, 10,12,6',10'14'-Pentachloroisoplagiochin C, (20Z)-4,6,17,23,26-pentachloro-13-methoxypentacyclo[20.2.2.1~10,14~.1~15,19~.0~2,7~]octacosa-1(24),2,4,6,10(28),11,13,15(27),16,18,20,22,25-tridecaene-5,16,24-triol (non-preferred name), 8H-7,14c-methanocyclohepta[3',4']benz[1',2':2,3]azuleno[6,5-c][1,2]dioxole-3,8(4H)-dione, 15-(acetyloxy)-1,2,5,7,7a,9,10,10a,13,14b-decahydro-10a-hydroxy-1,6,9,13,13,14b-hexamethyl-4-(1-methylethyl)-,, (20Z)-4,6,17,23,26-pentachloro-13-methoxypentacyclo(20.2.2.1~10,14~.1~15,19~.0~2,7~)octacosa-1(24),2,4,6,10(28),11,13,15(27),16,18,20,22,25-tridecaene-5,16,24-triol (non-preferred name), (20Z)-4,6,17,23,26-pentachloro-13-methoxypentacyclo(20.2.2.110,14.115,19.02,7)octacosa-1(25),2,4,6,10(28),11,13,15,17,19(27),20,22(26),23-tridecaene-5,16,24-triol, (20Z)-4,6,17,23,26-pentachloro-13-methoxypentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(25),2,4,6,10(28),11,13,15,17,19(27),20,22(26),23-tridecaene-5,16,24-triol, 8H-7,14c-methanocyclohepta(3',4')benz(1',2':2,3)azuleno(6,5-c)(1,2)dioxole-3,8(4H)-dione, 15-(acetyloxy)-1,2,5,7,7a,9,10,10a,13,14b-decahydro-10a-hydroxy-1,6,9,13,13,14b-hexamethyl-4-(1-methylethyl)-,, 630106-18-2 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (20Z)-4,6,17,23,26-pentachloro-13-methoxypentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(25),2,4,6,10(28),11,13,15,17,19(27),20,22(26),23-tridecaene-5,16,24-triol |
| Prediction Hob | 1.0 |
| Xlogp | 9.9 |
| Molecular Formula | C29H19Cl5O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASWYDFIYBFEIEB-UTCJRWHESA-N |
| Fcsp3 | 0.1034482758620689 |
| Logs | -4.981 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.317 |
| Compound Name | Bazzanin O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 607.97 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 605.973 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.271406821052631 |
| Inchi | InChI=1S/C29H19Cl5O4/c1-38-24-7-4-13-2-5-15-17(11-23(32)29(37)25(15)33)20-12-21(30)16(26(34)28(20)36)6-3-14-9-19(18(24)8-13)27(35)22(31)10-14/h3-4,6-12,35-37H,2,5H2,1H3/b6-3- |
| Smiles | COC1=C2C=C(CCC3=C(C(=C(C=C3C4=CC(=C(/C=C\C5=CC2=C(C(=C5)Cl)O)C(=C4O)Cl)Cl)Cl)O)Cl)C=C1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidozia Incurvata (Plant) Rel Props:Source_db:cmaup_ingredients