[(3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5321195
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C41H55NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOOFCRFQFKRNRL-LAVOMCQMSA-N |
| Fcsp3 | 0.6097560975609756 |
| Logs | -4.718 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.584 |
| Compound Name | [(3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 753.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 753.372 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 753.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.249315422222224 |
| Inchi | InChI=1S/C41H55NO12/c1-21-30-18-29-19-31(49-23(3)43)22(2)34(40(29,8)9)36(51-25(5)45)38(53-27(7)47)41(30,10)33(50-24(4)44)20-32(21)54-39(48)37(52-26(6)46)35(42(11)12)28-16-14-13-15-17-28/h13-17,29-33,35-38H,1,18-20H2,2-12H3/t29?,30-,31+,32+,33+,35?,36-,37-,38+,41+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients