[(3S,5R,6R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-6,12-diacetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate
PubChem CID: 163188326
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,5R,6R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-6,12-diacetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C34H53NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STJUZAYVLDHPNV-KOVWATGBSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.407 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.019 |
| Compound Name | [(3S,5R,6R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-6,12-diacetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 587.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 587.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 587.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.522447600000001 |
| Inchi | InChI=1S/C34H53NO7/c1-18(2)19(3)15-29(39)42-31-30-24(26-12-11-25(20(4)36)34(26,8)32(31)41-22(6)38)17-28(40-21(5)37)27-16-23(35(9)10)13-14-33(27,30)7/h23-28,30-32H,11-17H2,1-10H3/t23-,24-,25+,26-,27-,28+,30+,31-,32+,33-,34+/m0/s1 |
| Smiles | CC(=C(C)CC(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]2(CC[C@@H](C3)N(C)C)C)OC(=O)C)[C@@H]4CC[C@@H]([C@]4([C@@H]1OC(=O)C)C)C(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients