(3R,9R,13R,17R)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
PubChem CID: 5316700
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,9R,13R,17R)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C30H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVBWBGOEAVGFTN-MCPRMEHQSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3R,9R,13R,17R)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 520.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9983834000000016 |
| Inchi | InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17?,18?,19?,20?,23-,24-,27?,28+,29-,30?/m0/s1 |
| Smiles | C[C@]12CC(=O)[C@@]3(C(C1(CC([C@@H]2C(C)(C(=O)CCC(C)(C)O)O)O)C)CC=C4C3CC([C@@H](C4(C)C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemsleya Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hemsleya Pengxianensis (Plant) Rel Props:Source_db:cmaup_ingredients