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Molecule
NSC 318801
CAS: 21499-66-1 · C20H26O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21499-66-1
- Molecular Formula
- C20H26O9
- Molecular Mass
- 410.42 g/mol
Identifiers
CAS Registry Number
21499-66-1
SMILES
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O
InChI Key
JBDMZGKDLMGOFR-KQSRGDCESA-N
InChI
InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1
Names and Synonyms
- NSC 318801 Synonym
- Brucein D Synonym
- Bruceine D Synonym
- Picras-3-ene-2,16-dione, 13,20-epoxy-1,11,12,14,15-pentahydroxy-, (1β,11β,12α,15β)- Synonym
- 5H-3,11cβ-(Epoxymethano)phenanthro[10,1-bc]pyran-5,10(6aβH)-dione, 1,2,3,3a,4,7,7aα,11,11a,11bα-decahydro-1β,2α,3aβ,4β,11β-pentahydroxy-3α,8,11aβ-trimethyl-, (-)- Synonym
- (1β,11β,12α,15β)-13,20-Epoxy-1,11,12,14,15-pentahydroxypicras-3-ene-2,16-dione Synonym
- Bruceine D Synonym
- 20-Deoxyyadanziolide A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.42 g/mol | CAS Common Chemistry |
| 410.41900000000015 g/mol | RDKit | |
| 410.419 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC3C(=CC(=O)C(O)C3(C)C4C(O)C(O)C5(OCC24C5(O)C1O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBDMZGKDLMGOFR-KQSRGDCESA-N | CAS Common Chemistry |
| Melting Point | 285-290 °C | CAS Common Chemistry |
| Name | Bruceine D | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 153.75 Ų | RDKit |
| LogP | -1.9531999999999983 | RDKit |
| -1.9532 | RDKit | |
| Molar Refractivity | 94.11500000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 410.15768241199993 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 = 410.42 g/mol. Edit any field — others recompute live.
