ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide

C31H61NOS — CID 145177914

IUPACethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
SMILESC.CC.CC.CSN(C)C(=O)CCCC1CCC2[C@@H]3CC[C@]4(C)CCCC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C26H45NOS.2C2H6.CH4/c1-24-15-6-7-16-26(24,3)22-14-18-25(2)19(9-8-10-23(28)27(4)29-5)11-12-21(25)20(22)13-17-24;2*1-2;/h19-22H,6-18H2,1-5H3;2*1-2H3;1H4/t19?,20-,21?,22?,24-,25+,26+;;;/m0.../s1
InChIKeyJGFPLOGXLFGRQJ-AJTLEINISA-N
MW495.90 g/mol
LogP10.02
Rot. Bonds5

About ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide

ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide (PubChem CID 145177914) has the molecular formula C31H61NOS and a molecular weight of 495.90 g/mol. Its IUPAC name is ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide.

Molecular Properties

Compound Nameethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
PubChem CID145177914
Molecular FormulaC31H61NOS
Molecular Weight495.90 g/mol
Exact Mass495.45
IUPAC Nameethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
SMILESC.CC.CC.CSN(C)C(=O)CCCC1CCC2[C@@H]3CC[C@]4(C)CCCC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C26H45NOS.2C2H6.CH4/c1-24-15-6-7-16-26(24,3)22-14-18-25(2)19(9-8-10-23(28)27(4)29-5)11-12-21(25)20(22)13-17-24;2*1-2;/h19-22H,6-18H2,1-5H3;2*1-2H3;1H4/t19?,20-,21?,22?,24-,25+,26+;;;/m0.../s1
InChIKeyJGFPLOGXLFGRQJ-AJTLEINISA-N
XLogP10.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.90
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide with MolForge

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Related Compounds

ethane;17-ethyl-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 145177952
2-[2-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]propanedioic acid
CID 145414556
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
5,10,13,17-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 143398911
(4R)-4-[(5S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143398918
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane;2-methylbutane
CID 145259156
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide
CID 142305144
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
CID 145266334
5-(4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-one
CID 153399297
2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane
CID 172568184

Frequently Asked Questions

What is the IUPAC name of ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?
The IUPAC name of ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide (CID 145177914) is ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide.
What is the SMILES notation for ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?
The canonical SMILES for ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide is C.CC.CC.CSN(C)C(=O)CCCC1CCC2[C@@H]3CC[C@]4(C)CCCC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?
The InChIKey is JGFPLOGXLFGRQJ-AJTLEINISA-N. The full InChI is InChI=1S/C26H45NOS.2C2H6.CH4/c1-24-15-6-7-16-26(24,3)22-14-18-25(2)19(9-8-10-23(28)27(4)29-5)11-12-21(25)20(22)13-17-24;2*1-2;/h19-22H,6-18H2,1-5H3;2*1-2H3;1H4/t19?,20-,21?,22?,24-,25+,26+;;;/m0.../s1.
What are the key properties of ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?
ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide has a molecular weight of 495.90 g/mol, XLogP of 10.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide is sourced from PubChem (CID 145177914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).