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Molecule
Deapioplatycodin D
CAS: 78763-58-3 · C52H84O24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78763-58-3
- Molecular Formula
- C52H84O24
- Molecular Mass
- 1093.22 g/mol
Identifiers
CAS Registry Number
78763-58-3
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChI Key
HCKUIVZXCXTBEH-PSRBGVDOSA-N
InChI
InChI=1S/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)15-30(52)59/h7,21,23-45,53-67H,8-20H2,1-6H3/t21-,23-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,48+,49+,50+,52+/m0/s1
Names and Synonyms
- Deapioplatycodin D Common Name
- Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,16α)- Synonym
- Deapioplatycodin D Synonym
- Desapioplatycodin D Synonym
- Deapi-platycodin D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1093.22 g/mol | CAS Common Chemistry |
| 1093.2200000000005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(O)C9O)C(CO)(CO)C8CCC7(C)C6(C)CC4O | CAS Common Chemistry |
| InChI | InChI=1S/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)15-30(52)59/h7,21,23-45,53-67H,8-20H2,1-6H3/t21-,23-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,48+,49+,50+,52+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HCKUIVZXCXTBEH-PSRBGVDOSA-N | CAS Common Chemistry |
| Name | Deapioplatycodin D | CAS Common Chemistry |
| Heavy Atom Count | 76 | RDKit |
| Hydrogen Bond Acceptors | 24 | RDKit |
| Hydrogen Bond Donors | 15 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 394.36000000000007 Ų | RDKit |
| 394.36 Ų | RDKit | |
| LogP | -3.843099999999986 | RDKit |
| -3.8431 | RDKit | |
| Molar Refractivity | 254.98299999999932 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9423 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 1092.5352535680004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 1093.22 g/mol. Edit any field — others recompute live.
