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Molecule
Platycodin D
CAS: 58479-68-8 · C57H92O28
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58479-68-8
- Molecular Formula
- C57H92O28
- Molecular Mass
- 1225.34 g/mol
Identifiers
CAS Registry Number
58479-68-8
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]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
InChI Key
CYBWUNOAQPMRBA-NDTOZIJESA-N
InChI
InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1
Names and Synonyms
- Platycodin D Common Name
- Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-D-apio-β-D-furanosyl-(1→3)-O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,16α)- Synonym
- Platycodin D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1225.34 g/mol | CAS Common Chemistry |
| 1225.3350000000007 g/mol | RDKit | |
| 1225.335 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(O)C(O)C%10O)C(CO)(CO)C9CCC8(C)C7(C)CC5O | CAS Common Chemistry |
| InChI | InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CYBWUNOAQPMRBA-NDTOZIJESA-N | CAS Common Chemistry |
| Name | Platycodin D | CAS Common Chemistry |
| Heavy Atom Count | 85 | RDKit |
| Hydrogen Bond Acceptors | 28 | RDKit |
| Hydrogen Bond Donors | 17 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 453.28000000000014 Ų | RDKit |
| 453.28 Ų | RDKit | |
| LogP | -5.37819999999999 | RDKit |
| -5.3782 | RDKit | |
| Molar Refractivity | 281.6315999999995 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 1224.577512304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 1225.34 g/mol. Edit any field — others recompute live.
