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Lucidenic Acid A
CAS: 95311-94-7 | C27H38O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95311-94-7
Molecular Formula:
C27H38O6
Molecular Mass:
458.60 g/mol
Names and Synonyms:
Lucidenic Acid A
Chol-8-en-24-oic acid, 7-hydroxy-4,4,14-trimethyl-3,11,15-trioxo-, (5α,7β)-
(5α,7β)-7-Hydroxy-4,4,14-trimethyl-3,11,15-trioxochol-8-en-24-oic acid
(+)-Lucidenic acid A
Lucidenic acid A
Lucidenic acid α
Lucideric acid A
Identifiers:
SMILES:
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChI:
InChI=1S/C27H38O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18,28H,7-13H2,1-6H3,(H,32,33)/t14-,15-,16+,18+,25+,26-,27+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.60 g/mol | CAS Common Chemistry |
| 458.59500000000025 g/mol | RDKit | |
| 458.26683893599994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(C)C1CC(=O)C2(C3=C(C(=O)CC12C)C4(C)CCC(=O)C(C)(C)C4CC3O)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H38O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18,28H,7-13H2,1-6H3,(H,32,33)/t14-,15-,16+,18+,25+,26-,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=INIPQDKLXQHEAJ-NCQSLMINSA-N | CAS Common Chemistry |
| Name | Lucidenic acid A | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | 4.1345000000000045 | RDKit |
| Molar Refractivity | 122.25460000000007 | RDKit |
