ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen

C36H76 — CID 143210143

IUPACethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
SMILESC=C.CC.CC.CC.CC[C@]12CCCCC1=CCC1(C)C2CC[C@@]2(C)C1CC[C@@H]2CCCCC(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H48.3C2H6.C2H4.3H2/c1-6-28-18-10-9-13-23(28)16-19-27(5)24-15-14-22(12-8-7-11-21(2)3)26(24,4)20-17-25(27)28;4*1-2;;;/h16,21-22,24-25H,6-15,17-20H2,1-5H3;3*1-2H3;1-2H2;3*1H/t22-,24?,25?,26+,27?,28-;;;;;;;/m0......./s1
InChIKeyCKXNPSUTMGXCJE-QHCOMHTBSA-N
MW509.00 g/mol
LogP13.57
Rot. Bonds6

About ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen

ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen (PubChem CID 143210143) has the molecular formula C36H76 and a molecular weight of 509.00 g/mol. Its IUPAC name is ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen.

Molecular Properties

Compound Nameethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
PubChem CID143210143
Molecular FormulaC36H76
Molecular Weight509.00 g/mol
Exact Mass508.59
IUPAC Nameethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
SMILESC=C.CC.CC.CC.CC[C@]12CCCCC1=CCC1(C)C2CC[C@@]2(C)C1CC[C@@H]2CCCCC(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H48.3C2H6.C2H4.3H2/c1-6-28-18-10-9-13-23(28)16-19-27(5)24-15-14-22(12-8-7-11-21(2)3)26(24,4)20-17-25(27)28;4*1-2;;;/h16,21-22,24-25H,6-15,17-20H2,1-5H3;3*1-2H3;1-2H2;3*1H/t22-,24?,25?,26+,27?,28-;;;;;;;/m0......./s1
InChIKeyCKXNPSUTMGXCJE-QHCOMHTBSA-N
XLogP13.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen with MolForge

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Related Compounds

(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
(3R,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3-pentyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 176556647
3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline
CID 142094968
(9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane
CID 142525954
ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154673167
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 144680786
(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 126760840
[(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate
CID 171517658
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
3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene
CID 145294903
3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 145350760
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine
CID 153370598

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
The IUPAC name of ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen (CID 143210143) is ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen.
What is the SMILES notation for ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
The canonical SMILES for ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen is C=C.CC.CC.CC.CC[C@]12CCCCC1=CCC1(C)C2CC[C@@]2(C)C1CC[C@@H]2CCCCC(C)C.[H][H].[H][H].[H][H].
What is the InChIKey of ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
The InChIKey is CKXNPSUTMGXCJE-QHCOMHTBSA-N. The full InChI is InChI=1S/C28H48.3C2H6.C2H4.3H2/c1-6-28-18-10-9-13-23(28)16-19-27(5)24-15-14-22(12-8-7-11-21(2)3)26(24,4)20-17-25(27)28;4*1-2;;;/h16,21-22,24-25H,6-15,17-20H2,1-5H3;3*1-2H3;1-2H2;3*1H/t22-,24?,25?,26+,27?,28-;;;;;;;/m0......./s1.
What are the key properties of ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen?
ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen has a molecular weight of 509.00 g/mol, XLogP of 13.57, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen is sourced from PubChem (CID 143210143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).