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Molecule
Lucidenic Acid D
CAS: 98665-16-8 · C29H38O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98665-16-8
- Molecular Formula
- C29H38O8
- Molecular Mass
- 514.62 g/mol
Identifiers
CAS Registry Number
98665-16-8
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 Key
LTJSBYAKDOGXLX-JTJCPSTFSA-N
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
Names and Synonyms
- Lucidenic Acid D Common Name
- Chol-8-en-24-oic acid, 12-(acetyloxy)-4,4,14-trimethyl-3,7,11,15-tetraoxo-, (5α,12β)- Synonym
- (5α,12β)-12-(Acetyloxy)-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-oic acid Synonym
- Lucidenic acid D Synonym
- Lucidenic acid D 2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.62 g/mol | CAS Common Chemistry |
| 514.6150000000005 g/mol | RDKit | |
| 514.615 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 |
| 3.8843 | RDKit | |
| Molar Refractivity | 132.19180000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7241 | RDKit |
| 0.72 | chempirical lib | |
| Exact Mass | 514.256668176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 514.62 g/mol. Edit any field — others recompute live.
