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Cucurbitacin S
CAS: 60137-06-6 | C30H42O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60137-06-6
Molecular Formula:
C30H42O6
Molecular Mass:
498.66 g/mol
Names and Synonyms:
Cucurbitacin S
19-Norlanosta-1,5-diene-3,11,22-trione, 16,24-epoxy-2,25-dihydroxy-9-methyl-, (9β,10α,16α,24S)-
(9β,10α,16α,24S)-16,24-Epoxy-2,25-dihydroxy-9-methyl-19-norlanosta-1,5-diene-3,11,22-trione
Cucurbitacin S
Identifiers:
SMILES:
C[C@@H]1C(=O)C[C@@H](C(C)(C)O)O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@@H]12
InChI:
InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/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 | 498.66 g/mol | CAS Common Chemistry |
| 498.66000000000037 g/mol | RDKit | |
| 498.2981390639999 g/mol | RDKit | |
| Name | Cucurbitacin S | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=CC2C(=CCC3C2(C(=O)CC4(C)C5C(C(=O)CC(OC5CC34C)C(O)(C)C)C)C)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MBYLRWSUZLFUTO-PQNVQGKDSA-N | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | 4.744900000000004 | RDKit |
| Molar Refractivity | 134.97859999999997 | RDKit |
