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Molecule
Roburic Acid
CAS: 6812-81-3 · C30H48O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6812-81-3
- Molecular Formula
- C30H48O2
- Molecular Mass
- 440.71 g/mol
Identifiers
CAS Registry Number
6812-81-3
SMILES
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChI Key
RPPYCVULPFKBOG-CSHKLQQTSA-N
InChI
InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1
Names and Synonyms
- Roburic Acid Common Name
- 1-Chrysenepropanoic acid, 1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-, (1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)- Synonym
- 1-Chrysenepropionic acid, 1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10aα,12,12aβ-hexadecahydro-2α-isopropenyl-1α,4aα,4bβ,6aα,9β,10α-hexamethyl- Synonym
- 3,4-Secoursa-4(23),12-dien-3-oic acid Synonym
- (1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-Hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid Synonym
- Roburic acid Synonym
- 1-Chrysenepropanoic acid, 1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-, [1S-(1α,2β,4aβ,4bα,6aβ,9α,10β,10aβ,12aα)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.71 g/mol | CAS Common Chemistry |
| 440.7120000000004 g/mol | RDKit | |
| 440.712 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1(C)C(C(=C)C)CCC2(C)C1CC=C3C4C(C)C(C)CCC4(C)CCC32C | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPPYCVULPFKBOG-CSHKLQQTSA-N | CAS Common Chemistry |
| Name | Roburic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 8.284800000000008 | RDKit |
| 8.2848 | RDKit | |
| Molar Refractivity | 133.31180000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 440.3654307759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 440.71 g/mol. Edit any field — others recompute live.
