(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
PubChem CID: 162859586
Connections displayed (default: 10).
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C36H59NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNNUICHYFDKZGP-XGUXKNSRSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.227 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.592 |
| Compound Name | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 617.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 617.429 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 617.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.561781600000003 |
| Inchi | InChI=1S/C36H59NO7/c1-19(2)20-10-15-36(31(37)42)17-16-34(6)21(26(20)36)8-9-24-33(5)13-12-25(32(3,4)23(33)11-14-35(24,34)7)44-30-29(41)28(40)27(39)22(18-38)43-30/h20-30,38-41H,1,8-18H2,2-7H3,(H2,37,42)/t20-,21+,22+,23-,24+,25-,26+,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)N |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Zahlbruckneri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coussarea Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hydrocotyle Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hymenocallis Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Pleurocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nierembergia Hippomanica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ophioglossum Petiolatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Oyedaea Verbesinoides (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrola Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Solanum Berthaultii (Plant) Rel Props:Source_db:cmaup_ingredients