Phlegmanol C
PubChem CID: 91895435
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| Compound Synonyms | Phlegmanol C, 1260-05-5, C(14a)-Homo-27-norgammacer-14-ene-3beta,21beta-diol 3-acetate, DTXSID401098288, AKOS032962280, FS-10273, CS-0023180, 21-epi-Serratenediol 3-acetate, 21-Hydroxyserrat-14-en-3-yl acetate, [(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate, 1H-Cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4,4,6a,10,10,13a,15b-heptamethyl-, 3-acetate, (3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C32H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTMRPEBSVBAWGS-UFEYJMCTSA-N |
| Fcsp3 | 0.90625 |
| Logs | -6.611 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.574 |
| Compound Name | Phlegmanol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.829143000000002 |
| Inchi | InChI=1S/C32H52O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24-,25-,26+,27-,30-,31+,32-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C[C@@]3(CC[C@H]2C1(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlegmariurus Phlegmaria (Plant) Rel Props:Source_db:cmaup_ingredients