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Molecule
Lup-20(29)-Ene-3,28-Diol, 3,28-Diacetate, (3Β)-
CAS: 1721-69-3 · C34H54O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1721-69-3
- Molecular Formula
- C34H54O4
- Molecular Mass
- 526.80 g/mol
Identifiers
CAS Registry Number
1721-69-3
SMILES
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key
MIROITGPMGDCGI-MQXQNARFSA-N
InChI
InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
Names and Synonyms
- Lup-20(29)-Ene-3,28-Diol, 3,28-Diacetate, (3Β)- Synonym
- Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3β)- Synonym
- Lup-20(29)-ene-3β,28-diol, diacetate Synonym
- Lup-20(29)-ene-3,28-diol, diacetate, (3β)- Synonym
- Lup-20(30)-ene-3β,28-diol, diacetate Synonym
- Betulin diacetate Synonym
- 3,28-Di-O-acetylbetulin Synonym
- Betulin 3,28-diacetate Synonym
- (+)-Betulin diacetate Synonym
- 3,28-Diacetylbetulin Synonym
- Betulinol diacetate Synonym
- NSC 38876 Synonym
- 3,28-Diacetoxy-betulin Synonym
- Betulinol biacetate Synonym
- (3β)-3,28-Diacetyloxylup-20(29)-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 526.80 g/mol | CAS Common Chemistry |
| 526.8020000000004 g/mol | RDKit | |
| 526.802 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9635 g/cm3 @ 28.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MIROITGPMGDCGI-MQXQNARFSA-N | CAS Common Chemistry |
| Melting Point | 218-218.5 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3β)- | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 8.138800000000009 | RDKit |
| 8.1388 | RDKit | |
| Molar Refractivity | 151.1559999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8824 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 526.4022102079999 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
180
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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 = 526.80 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
