23,28-Bisnor-17beta(H)-hopane
PubChem CID
600852
Structure
Molecular Formula
Synonyms
- 23,28-Bisnor-17.beta.(H)-hopane
- NYOPIKXMNGFGFD-UHFFFAOYSA-N
- 3-Isopropyl-5a,5b,8,11a-tetramethylicosahydro-1H-cyclopenta[a]chrysene #
Molecular Weight
384.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-27
- Modify:2025-01-11
Chemical Structure Depiction
Conformer generation is disallowed since too many undefined stereo centers
5a,5b,8,11a-tetramethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C28H48/c1-18(2)20-9-10-22-21(20)13-16-27(5)24(22)11-12-25-26(4)15-7-8-19(3)23(26)14-17-28(25,27)6/h18-25H,7-17H2,1-6H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
NYOPIKXMNGFGFD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1CCCC2(C1CCC3(C2CCC4C3(CCC5C4CCC5C(C)C)C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C28H48
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
384.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
10.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
384.375601531 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
384.375601531 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
605
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
10
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
NIST Number
101350
Library
Main library
Total Peaks
57
m/z Top Peak
177
m/z 2nd Highest
109
m/z 3rd Highest
122
Thumbnail
NIST Number
101351
Library
Main library
Total Peaks
57
m/z Top Peak
177
m/z 2nd Highest
109
m/z 3rd Highest
123
Thumbnail
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law23,28-Bisnor-17.beta.(H)-hopanehttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS