Lancifodilactone B
PubChem CID: 641590
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| Compound Synonyms | Lancifodilactone B, (1S,3aS,3bR,4R,5aR,7aR,8aS,11aS,13aR,14aR,15aR,16aR,16bR,17aR)-1-hydroxy-1,4,5a,13,13-pentamethyltetradecahydro-2H,10H-7a,16a-epoxy-3,9,12,15,17-pentaoxacyclopenta[3',3a']cyclopropa[6',7']azuleno[6',5, 8H,16H-7a,16a-epoxy-2H,10H-3,9,12,15,17-pentaoxacyclopenta[3',3a']cycloprop[6',7']azuleno[6',5':5,6]cyclooct[1,2,3-cd]-as-indacene-2,5,10,16(1H)-tetrone, tetradecahydro-1-hydroxy-1,4,5a,13,13-pentamet, (1R,3R,5R,7R,10S,14S,16R,19R,21R,22R,23S,26S,27R,30R)-26-hydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo(14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30)triacontane-2,12,20,25-tetrone, (1R,3R,5R,7R,10S,14S,16R,19R,21R,22R,23S,26S,27R,30R)-26-hydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone, (1S,3aS,3bR,4R,5aR,7aR,8aS,11aS,13aR,14aR,15aR,16aR,16bR,17aR)-1-hydroxy-1,4,5a,13,13-pentamethyltetradecahydro-2H,10H-7a,16a-epoxy-3,9,12,15,17-pentaoxacyclopenta(3',3a')cyclopropa(6',7')azuleno(6',5, 663176-25-8, 8H,16H-7a,16a-epoxy-2H,10H-3,9,12,15,17-pentaoxacyclopenta(3',3a')cycloprop(6',7')azuleno(6',5':5,6)cyclooct(1,2,3-cd)-as-indacene-2,5,10,16(1H)-tetrone, tetradecahydro-1-hydroxy-1,4,5a,13,13-pentamet |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,3R,5R,7R,10S,14S,16R,19R,21R,22R,23S,26S,27R,30R)-26-hydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C29H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXFGICJZTBPBLR-FJQLQMLWSA-N |
| Fcsp3 | 0.8620689655172413 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Lancifodilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3472960000000023 |
| Inchi | InChI=1S/C29H34O11/c1-11-16-17-20(25(5,34)22(33)35-17)39-29-18(16)24(4,19(11)31)6-7-26(40-29)10-27-12(8-14-28(26,37-14)21(29)32)23(2,3)36-13(27)9-15(30)38-27/h11-14,16-18,20,34H,6-10H2,1-5H3/t11-,12-,13+,14-,16+,17+,18-,20-,24-,25+,26-,27+,28+,29-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H]3[C@H]([C@](C(=O)O3)(C)O)O[C@]45[C@H]2[C@](C1=O)(CC[C@@]6(O4)C[C@]78[C@H](C[C@@H]9[C@@]6(C5=O)O9)C(O[C@H]7CC(=O)O8)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients