(1S,2R,7R,9S,10R,12S)-2-hydroxy-7-[(1S,2R,7R,9S,10R,12S)-2-hydroxy-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-7-yl]-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
PubChem CID: 11134726
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,7R,9S,10R,12S)-2-hydroxy-7-[(1S,2R,7R,9S,10R,12S)-2-hydroxy-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-7-yl]-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C30H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGQHCPBYZRSGTI-VETUGWIFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.056 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.435 |
| Compound Name | (1S,2R,7R,9S,10R,12S)-2-hydroxy-7-[(1S,2R,7R,9S,10R,12S)-2-hydroxy-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-7-yl]-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7480952000000025 |
| Inchi | InChI=1S/C30H34O6/c1-11-15-7-17(15)27(5)9-29(21(23(31)19(11)27)13(3)25(33)35-29)30-10-28(6)18-8-16(18)12(2)20(28)24(32)22(30)14(4)26(34)36-30/h15-20,23-24,31-32H,1-2,7-10H2,3-6H3/t15-,16-,17-,18-,19-,20-,23-,24-,27+,28+,29-,30-/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@]2(OC1=O)[C@@]56C[C@]7([C@@H]8C[C@@H]8C(=C)[C@@H]7[C@H](C5=C(C(=O)O6)C)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients