(5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane

C28H44 — CID 162283929

IUPAC(5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane
SMILESC=C1C2C(CC3C[C@H]4CCCC[C@H]4C(C)C32)CC2C[C@@H]3CCCC[C@@H]3[C@H](C)C12
InChIInChI=1S/C28H44/c1-16-24-10-6-4-8-19(24)12-21-14-23-15-22-13-20-9-5-7-11-25(20)17(2)27(22)28(23)18(3)26(16)21/h16-17,19-28H,3-15H2,1-2H3/t16-,17?,19-,20+,21?,22?,23?,24+,25-,26?,27?,28?/m0/s1
InChIKeyWZJPORZIEHZBKC-SYBAENCUSA-N
MW380.66 g/mol
LogP7.74
Rot. Bonds

About (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane

(5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane (PubChem CID 162283929) has the molecular formula C28H44 and a molecular weight of 380.66 g/mol. Its IUPAC name is (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane.

Molecular Properties

Compound Name(5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane
PubChem CID162283929
Molecular FormulaC28H44
Molecular Weight380.66 g/mol
Exact Mass380.34
IUPAC Name(5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane
SMILESC=C1C2C(CC3C[C@H]4CCCC[C@H]4C(C)C32)CC2C[C@@H]3CCCC[C@@H]3[C@H](C)C12
InChIInChI=1S/C28H44/c1-16-24-10-6-4-8-19(24)12-21-14-23-15-22-13-20-9-5-7-11-25(20)17(2)27(22)28(23)18(3)26(16)21/h16-17,19-28H,3-15H2,1-2H3/t16-,17?,19-,20+,21?,22?,23?,24+,25-,26?,27?,28?/m0/s1
InChIKeyWZJPORZIEHZBKC-SYBAENCUSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane with MolForge

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Related Compounds

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CID 162302290
(3R,8R)-14-ethyl-9,13-dimethyl-12-methylidenetetracyclo[8.6.0.03,8.011,15]hexadecane
CID 162277758
(2R,3R,8R)-13-ethyl-2,14-dimethyl-16-methylidenetetracyclo[8.6.0.03,8.011,15]hexadecane
CID 162302289
(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane
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tetracyclo[6.3.1.02,6.010,12]dodecane
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2-methyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
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2-methyl-1,2,3,3a,4,4a,4b,5,6,7,8,8a,9,9a,10,10a-hexadecahydrocyclopenta[b]fluorene
CID 123788030
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CID 565551

Frequently Asked Questions

What is the IUPAC name of (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane?
The IUPAC name of (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane (CID 162283929) is (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane.
What is the SMILES notation for (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane?
The canonical SMILES for (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane is C=C1C2C(CC3C[C@H]4CCCC[C@H]4C(C)C32)CC2C[C@@H]3CCCC[C@@H]3[C@H](C)C12.
What is the InChIKey of (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane?
The InChIKey is WZJPORZIEHZBKC-SYBAENCUSA-N. The full InChI is InChI=1S/C28H44/c1-16-24-10-6-4-8-19(24)12-21-14-23-15-22-13-20-9-5-7-11-25(20)17(2)27(22)28(23)18(3)26(16)21/h16-17,19-28H,3-15H2,1-2H3/t16-,17?,19-,20+,21?,22?,23?,24+,25-,26?,27?,28?/m0/s1.
What are the key properties of (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane?
(5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane has a molecular weight of 380.66 g/mol, XLogP of 7.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane is sourced from PubChem (CID 162283929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).