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Molecule
Cucurbitacin D
CAS: 3877-86-9 · C30H44O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3877-86-9
- Molecular Formula
- C30H44O7
- Molecular Mass
- 516.68 g/mol
Identifiers
CAS Registry Number
3877-86-9
SMILES
CC(C)(O)/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
SRPHMISUTWFFKJ-QJNWWGCFSA-N
InChI
InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1
Names and Synonyms
- Cucurbitacin D Synonym
- 19-Norlanosta-5,23-diene-3,11,22-trione, 2,16,20,25-tetrahydroxy-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- Synonym
- (2β,9β,10α,16α,23E)-2,16,20,25-Tetrahydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione Synonym
- Elatericin A Synonym
- Cucurbitacin D Synonym
- NSC 521776 Synonym
- Cucurbitacine D Synonym
- Elatericine A Synonym
- NSC 308606 Synonym
- (+)-Cucurbitacin D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.68 g/mol | CAS Common Chemistry |
| 516.6750000000004 g/mol | RDKit | |
| 516.675 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cucurbitacin_D | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC(O)(C)C)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C(=O)CC12C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SRPHMISUTWFFKJ-QJNWWGCFSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C (decomp) | CAS Common Chemistry |
| Name | Cucurbitacin D | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | 2.9285000000000005 | RDKit |
| 2.9285 | RDKit | |
| Molar Refractivity | 138.21919999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7667 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 516.308703748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 516.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H44O7.
