(1S,2S,5R,6R,7R,11S,14R,15R,18R,20S)-20-hydroxy-11,14,15,19,19-pentamethyl-7-prop-1-en-2-yl-8,21-dioxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-9-one
PubChem CID: 50900053
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,5R,6R,7R,11S,14R,15R,18R,20S)-20-hydroxy-11,14,15,19,19-pentamethyl-7-prop-1-en-2-yl-8,21-dioxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVOHBMBYVJHVEX-KKPDCVNFSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.893 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.986 |
| Compound Name | (1S,2S,5R,6R,7R,11S,14R,15R,18R,20S)-20-hydroxy-11,14,15,19,19-pentamethyl-7-prop-1-en-2-yl-8,21-dioxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.354302800000002 |
| Inchi | InChI=1S/C30H46O4/c1-18(2)24-23-19-8-9-21-28(7,27(19,6)13-12-26(23,5)16-22(31)34-24)11-10-20-25(3,4)30(32)15-14-29(20,21)17-33-30/h19-21,23-24,32H,1,8-17H2,2-7H3/t19-,20+,21+,23+,24+,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | CC(=C)[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@]([C@@]3(CC[C@]2(CC(=O)O1)C)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veronica Serpyllifolia (Plant) Rel Props:Source_db:cmaup_ingredients