3-[(3S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID: 5322114
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(3S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEUAXOSRKFYLRB-WRJSXKEZSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.61 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.6 |
| Compound Name | 3-[(3S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-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 | -6.557502800000002 |
| Inchi | InChI=1S/C30H46O4/c1-17(2)14-18-15-19(26(33)34-18)20-8-9-21-28(20,5)12-10-22-29(6)13-11-24(31)27(3,4)23(29)16-25(32)30(21,22)7/h9,14,18-20,22-25,31-32H,8,10-13,15-16H2,1-7H3/t18?,19?,20?,22?,23?,24-,25?,28?,29?,30?/m0/s1 |
| Smiles | CC(=CC1CC(C(=O)O1)C2CC=C3C2(CCC4C3(C(CC5C4(CC[C@@H](C5(C)C)O)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients