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Aphidicolin
CAS: 38966-21-1 | C20H34O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38966-21-1
Molecular Formula:
C20H34O4
Molecular Mass:
338.49 g/mol
Names and Synonyms:
Aphidicolin
8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-
9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol, 3,17-dihydroxy-4-methyl-, (3α,4α,5α,17α)-
(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-Tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-8,11a-methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol
8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, [3R-(3α,4α,4aα,6aβ,8β,9β,11aβ,11bβ)]-
Aphidicolin
ICI 69653
NSC 234714
(+)-Aphidicolin
Identifiers:
SMILES:
C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChI:
InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
Key Properties
Melting Point
227-233 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
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 | 338.49 g/mol | CAS Common Chemistry |
| 338.4880000000001 g/mol | RDKit | |
| 338.24570956799994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aphidicolin | CAS Common Chemistry |
| Canonical SMILES | OCC1(O)CCC23CC1CC3CCC4C(C)(CO)C(O)CCC42C | CAS Common Chemistry |
| InChI | InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NOFOAYPPHIUXJR-APNQCZIXSA-N | CAS Common Chemistry |
| Melting Point | 227-233 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Aphidicolin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | 2.0858000000000003 | RDKit |
| Molar Refractivity | 91.18120000000006 | RDKit |
