Cas no 468-45-1 (Solanid-5-ene-3,18-diol,(3b)-)
Solanid-5-ene-3,18-diol,(3b)- structure
Product Name:Solanid-5-ene-3,18-diol,(3b)-
CAS No:468-45-1
MF:C27H43NO2
MW:413.635828256607
CID:331126
PubChem ID:313041
Update Time:2025-04-19
Solanid-5-ene-3,18-diol,(3b)- Chemical and Physical Properties
Names and Identifiers
-
- Solanid-5-ene-3,18-diol,(3b)-
- Isorubijervine
- Solanid-5-ene-3beta,18-diol (8CI)
- NSC226131
- Solanid-5-ene-3,18-diol, (3.beta.)-
- 468-45-1
- SCHEMBL14052357
- Solanid-5-ene-3,18-diol #
- Solanid-5-ene-3.beta.,18-diol
- DTXSID00963666
- NMFWDNZLNHRNAT-UHFFFAOYSA-N
- Solanid-5-ene-3,18-diol
- Solanid-5-ene-3, (3.beta.)-
- 14-(hydroxymethyl)-10,16,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
- Solanid-5-ene-3beta,18-diol
- NSC-226131
- NS00094307
- Solanid-5-ene-3,18-diol, (3beta)-
- SCHEMBL3203238
- E09X2254A7
- ISORUBIJERVINE [MI]
- Q27276700
- NSC 226131
- UNII-E09X2254A7
-
- Inchi： 1S/C27H43NO2/c1-16-4-7-23-17(2)25-24(28(23)14-16)13-22-20-6-5-18-12-19(30)8-10-26(18,3)21(20)9-11-27(22,25)15-29/h5,16-17,19-25,29-30H,4,6-15H2,1-3H3
- InChI Key： NMFWDNZLNHRNAT-UHFFFAOYSA-N
- SMILES： OCC12CCC3C4(C)CCC(CC4=CCC3C1CC1C2C(C)C2CCC(C)CN12)O
Computed Properties
- Exact Mass: 413.32900
- Monoisotopic Mass: 413.329
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 30
- Rotatable Bond Count: 1
- Complexity: 734
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.7
- Topological Polar Surface Area: 43.7?2
Experimental Properties
- Density: 1.0159 (rough estimate)
- Melting Point: 235-237°
- Boiling Point: 532.75°C (rough estimate)
- Flash Point: 255.9°C
- Refractive Index: 1.6400 (estimate)
- PSA: 43.70000
- LogP: 4.56530
- Specific Rotation: D25 +6.5° (c = 0.97 in abs ethanol)
Solanid-5-ene-3,18-diol,(3b)- Related Literature
-
1. 201. The skeleton of isorubijervineDerek Burn,W. Rigby J. Chem. Soc. 1953 963
-
Yun Wang,Guanxin Huang,Yong Shi,Wei-sheng Tian,Chunlin Zhuang,Fen-Er Chen Org. Biomol. Chem. 2020 18 3169
-
James McKenna Q. Rev. Chem. Soc. 1953 7 231
-
4. Some regularities in covalent bondsE. C. Baughan Trans. Faraday Soc. 1957 53 1046
-
K. J. Morgan,J. A. Barltrop Q. Rev. Chem. Soc. 1958 12 34
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Solanidines and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Solanidines and derivatives
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