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Lucidenic Acid D
CAS: 98665-16-8 | C29H38O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98665-16-8
Molecular Formula:
C29H38O8
Molecular Mass:
514.62 g/mol
Names and Synonyms:
Lucidenic Acid D
Chol-8-en-24-oic acid, 12-(acetyloxy)-4,4,14-trimethyl-3,7,11,15-tetraoxo-, (5α,12β)-
(5α,12β)-12-(Acetyloxy)-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-oic acid
Lucidenic acid D
Lucidenic acid D 2
Identifiers:
SMILES:
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)O)[C@@]12C
InChI:
InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,25-,27+,28+,29+/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 | 514.62 g/mol | CAS Common Chemistry |
| 514.6150000000005 g/mol | RDKit | |
| 514.256668176 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(=O)C2=C(C(=O)CC3C(C(=O)CCC23C)(C)C)C4(C(=O)CC(C(C)CCC(=O)O)C14C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,25-,27+,28+,29+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LTJSBYAKDOGXLX-JTJCPSTFSA-N | CAS Common Chemistry |
| Name | Lucidenic acid D | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 131.88 Ų | RDKit |
| LogP | 3.8843000000000023 | RDKit |
| Molar Refractivity | 132.19180000000003 | RDKit |
