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Molecule
(+)-Cucurbitacin B
CAS: 6199-67-3 · C32H46O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6199-67-3
- Molecular Formula
- C32H46O8
- Molecular Mass
- 558.71 g/mol
Identifiers
CAS Registry Number
6199-67-3
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChI Key
IXQKXEUSCPEQRD-DKRGWESNSA-N
InChI
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
Names and Synonyms
- (+)-Cucurbitacin B Synonym
- 19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2β,9β,10α,16α,23E)- Synonym
- 19-Nor-9β,10α-lanosta-5,23-diene-3,11,22-trione, 2β,16α,20,25-tetrahydroxy-9-methyl-, 25-acetate Synonym
- (2β,9β,10α,16α,23E)-25-(Acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione Synonym
- Cucurbitacin B Synonym
- Cucurbitacine B Synonym
- Amarine Synonym
- NSC 144154 Synonym
- NSC 49451 Synonym
- (+)-Cucurbitacin B Synonym
- HY-N 0416 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Molecular Mass | 558.71 g/mol | CAS Common Chemistry |
| 558.7120000000002 g/mol | RDKit | |
| 558.712 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C=CC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C(=O)CC12C)C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IXQKXEUSCPEQRD-DKRGWESNSA-N | CAS Common Chemistry |
| Name | (+)-Cucurbitacin B | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.20000000000002 Ų | RDKit |
| 138.2 Ų | RDKit | |
| LogP | 3.4993000000000016 | RDKit |
| 3.4993 | RDKit | |
| Molar Refractivity | 147.76639999999983 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 558.319268432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 558.71 g/mol. Edit any field — others recompute live.
