Lyclaninol
PubChem CID: 91895437
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| Compound Synonyms | Lyclaninol, 53755-76-3, (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,9,19-triol, (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo(13.8.0.03,12.06,11.016,21)tricos-3-ene-8,9,19-triol, AKOS032948693, FS-9989, (4S)-C(14a)-Homo-27-norgammacer-14-ene-3alpha,20beta,21beta,23-tetrol, C(14a)-Homo-27-norgammacer-14-ene-3,20,21,23-tetrol, (3,4,20,21)-, (2R,3S,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-Eicosahydro-10-(hydroxymethyl)-4,4,7a,10,13a,15b-hexamethyl-1H-cyclohepta[1,2-a:5,4-a']dinaphthalene-2,3,11-triol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,9,19-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRQRSMCZZRLXJG-AGTZBQNOSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.811 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.298 |
| Compound Name | Lyclaninol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.434301200000001 |
| Inchi | InChI=1S/C30H50O4/c1-26(2)21-9-7-18-15-27(3)13-11-23-28(4,14-12-24(33)30(23,6)17-31)22(27)10-8-19(18)29(21,5)16-20(32)25(26)34/h7,19-25,31-34H,8-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C2)(CC[C@H]([C@]3(C)CO)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all