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Molecule
Jervine
CAS: 469-59-0 · C27H39NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 469-59-0
- Molecular Formula
- C27H39NO3
- Molecular Mass
- 425.61 g/mol
Identifiers
CAS Registry Number
469-59-0
SMILES
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChI Key
CLEXYFLHGFJONT-DNMILWOZSA-N
InChI
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
Names and Synonyms
- Jervine Common Name
- Spiro[9H-benzo[a]fluorene-9,2′(3′H)-furo[3,2-b]pyridin]-11(1H)-one, 2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11a,11b-hexadecahydro-3-hydroxy-3′,6′,10,11b-tetramethyl-, (2′R,3S,3′R,3′aS,6′S,6aS,6bS,7′aR,11aS,11bR)- Synonym
- Jervine Synonym
- Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3β,23β)- Synonym
- (2′R,3S,3′R,3′aS,6′S,6aS,6bS,7′aR,11aS,11bR)-2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11a,11b-Hexadecahydro-3-hydroxy-3′,6′,10,11b-tetramethylspiro[9H-benzo[a]fluorene-9,2′(3′H)-furo[3,2-b]pyridin]-11(1H)-one Synonym
- Jervin Synonym
- Spiro[9H-benzo[a]fluorene-9,2′(3′H)-furo[3,2-b]pyridin]-11(1H)-one, 2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11a,11b-hexadecahydro-3-hydroxy-3′,6′,10,11b-tetramethyl-, [3S-(3α,6aα,6bβ,9α(3′S*,3′aR*,6′R*,7′aS*),11aβ,11bα)]- Synonym
- NSC 23898 Synonym
- NSC 7520 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.61 g/mol | CAS Common Chemistry |
| 425.6130000000002 g/mol | RDKit | |
| 425.613 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Jervine | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(C)C3(OC4CC(C)CNC4C3C)CCC2C5CC=C6CC(O)CCC6(C)C15 | CAS Common Chemistry |
| InChI | InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CLEXYFLHGFJONT-DNMILWOZSA-N | CAS Common Chemistry |
| Melting Point | 243.5-244.5 °C | CAS Common Chemistry |
| Name | Jervine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.56 Ų | RDKit |
| LogP | 4.180900000000003 | RDKit |
| 4.1809 | RDKit | |
| Molar Refractivity | 120.41550000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8148 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 425.292994108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 425.61 g/mol. Edit any field — others recompute live.
