ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C21H36 — CID 142828640

IUPACethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC.CCC1CCC2C(=CCC3C4CCCC4CCC23)C1
InChIInChI=1S/C19H30.C2H6/c1-2-13-6-9-17-15(12-13)8-11-18-16-5-3-4-14(16)7-10-19(17)18;1-2/h8,13-14,16-19H,2-7,9-12H2,1H3;1-2H3
InChIKeyILHBEORHSMSGOA-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.61
Rot. Bonds1

About ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 142828640) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Nameethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID142828640
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Nameethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC.CCC1CCC2C(=CCC3C4CCCC4CCC23)C1
InChIInChI=1S/C19H30.C2H6/c1-2-13-6-9-17-15(12-13)8-11-18-16-5-3-4-14(16)7-10-19(17)18;1-2/h8,13-14,16-19H,2-7,9-12H2,1H3;1-2H3
InChIKeyILHBEORHSMSGOA-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 142828640) is ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC.CCC1CCC2C(=CCC3C4CCCC4CCC23)C1.
What is the InChIKey of ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is ILHBEORHSMSGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30.C2H6/c1-2-13-6-9-17-15(12-13)8-11-18-16-5-3-4-14(16)7-10-19(17)18;1-2/h8,13-14,16-19H,2-7,9-12H2,1H3;1-2H3.
What are the key properties of ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 288.52 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 142828640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).