ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen

C28H56 — CID 142333023

IUPACethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen
SMILESC.CC.CC(C)CCCCC1CCC2C3CCC4CCCCC4C3CCC12C.[H][H]
InChIInChI=1S/C25H44.C2H6.CH4.H2/c1-18(2)8-4-6-10-20-13-15-24-23-14-12-19-9-5-7-11-21(19)22(23)16-17-25(20,24)3;1-2;;/h18-24H,4-17H2,1-3H3;1-2H3;1H4;1H
InChIKeyPXISULRJZUJPSK-UHFFFAOYSA-N
MW392.76 g/mol
LogP9.77
Rot. Bonds5

About ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen

ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen (PubChem CID 142333023) has the molecular formula C28H56 and a molecular weight of 392.76 g/mol. Its IUPAC name is ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen.

Molecular Properties

Compound Nameethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen
PubChem CID142333023
Molecular FormulaC28H56
Molecular Weight392.76 g/mol
Exact Mass392.44
IUPAC Nameethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen
SMILESC.CC.CC(C)CCCCC1CCC2C3CCC4CCCCC4C3CCC12C.[H][H]
InChIInChI=1S/C25H44.C2H6.CH4.H2/c1-18(2)8-4-6-10-20-13-15-24-23-14-12-19-9-5-7-11-21(19)22(23)16-17-25(20,24)3;1-2;;/h18-24H,4-17H2,1-3H3;1-2H3;1H4;1H
InChIKeyPXISULRJZUJPSK-UHFFFAOYSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.76
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen with MolForge

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Related Compounds

(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 170098560
(3S,13R,17S)-3,13-dimethyl-17-(5-methylhexyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939471
2-[[(13R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]oxirane
CID 171642470
butane;10,13-dimethyl-17-(4-methylpentyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429430
(3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 167251636
(3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
CID 171642880
3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 145350760
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642775
(3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171643133
17-(3-fluoropropyl)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642600
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071

Frequently Asked Questions

What is the IUPAC name of ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
The IUPAC name of ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen (CID 142333023) is ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen.
What is the SMILES notation for ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
The canonical SMILES for ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen is C.CC.CC(C)CCCCC1CCC2C3CCC4CCCCC4C3CCC12C.[H][H].
What is the InChIKey of ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
The InChIKey is PXISULRJZUJPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44.C2H6.CH4.H2/c1-18(2)8-4-6-10-20-13-15-24-23-14-12-19-9-5-7-11-21(19)22(23)16-17-25(20,24)3;1-2;;/h18-24H,4-17H2,1-3H3;1-2H3;1H4;1H.
What are the key properties of ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen has a molecular weight of 392.76 g/mol, XLogP of 9.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen is sourced from PubChem (CID 142333023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).