methyl (1S,2S,4R,5R,6R,8Z,9R,10R,13R,14S,15R,17S,23S)-6,13,23-trihydroxy-8-(1-methoxy-1-oxopropan-2-ylidene)-5,10,14-trimethyl-7,12-dioxooctacyclo[12.6.2.11,5.02,4.011,21.015,17.018,22.09,23]tricosa-11(21),18(22)-diene-10-carboxylate
PubChem CID: 155533559
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4469645 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1S,2S,4R,5R,6R,8Z,9R,10R,13R,14S,15R,17S,23S)-6,13,23-trihydroxy-8-(1-methoxy-1-oxopropan-2-ylidene)-5,10,14-trimethyl-7,12-dioxooctacyclo[12.6.2.11,5.02,4.011,21.015,17.018,22.09,23]tricosa-11(21),18(22)-diene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C32H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOSMEZLGKZNCDK-IMELODKJSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.747 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.917 |
| Compound Name | methyl (1S,2S,4R,5R,6R,8Z,9R,10R,13R,14S,15R,17S,23S)-6,13,23-trihydroxy-8-(1-methoxy-1-oxopropan-2-ylidene)-5,10,14-trimethyl-7,12-dioxooctacyclo[12.6.2.11,5.02,4.011,21.015,17.018,22.09,23]tricosa-11(21),18(22)-diene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 564.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4169122000000014 |
| Inchi | InChI=1S/C32H36O9/c1-11(26(37)40-5)17-21(33)25(36)30(4)15-10-16(15)31-8-7-12-13-9-14(13)28(2)18(12)19(31)20(22(34)24(28)35)29(3,27(38)41-6)23(17)32(30,31)39/h13-16,23-25,35-36,39H,7-10H2,1-6H3/b17-11+/t13-,14-,15-,16+,23-,24+,25+,28+,29+,30-,31+,32-/m1/s1 |
| Smiles | C/C(=C/1\[C@@H]2[C@@](C3=C4C5=C(CC[C@@]46[C@@]2([C@]([C@H]7[C@@H]6C7)([C@H](C1=O)O)C)O)[C@H]8C[C@H]8[C@@]5([C@H](C3=O)O)C)(C)C(=O)OC)/C(=O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients