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Angeloylgomisin H
CAS: 66056-22-2 | C28H36O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66056-22-2
Molecular Formula:
C28H36O8
Molecular Mass:
500.59 g/mol
Names and Synonyms:
Angeloylgomisin H
2-Butenoic acid, 2-methyl-, (6S,7S,12aR)-5,6,7,8-tetrahydro-7-hydroxy-2,3,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cycloocten-1-yl ester, (2Z)-
2-Butenoic acid, 2-methyl-, 5,6,7,8-tetrahydro-7-hydroxy-2,3,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cycloocten-1-yl ester, stereoisomer
Dibenzo[a,c]cyclooctene, 2-butenoic acid deriv.
Angeloylgomisin H
(+)-Angeloylgomisin H
Identifiers:
SMILES:
CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2
InChI:
InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3
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 | 500.59 g/mol | CAS Common Chemistry |
| 500.58800000000036 g/mol | RDKit | |
| 500.2410181119999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=C(OC)C(OC)=CC2=C1C3=C(OC)C(OC)=C(OC)C=C3CC(O)(C)C(C)C2)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSAUXCVJDYCLRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Angeloylgomisin H | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.68000000000002 Ų | RDKit |
| LogP | 4.753900000000006 | RDKit |
| Molar Refractivity | 136.89979999999997 | RDKit |
