ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide

C40H87NOS — CID 145177711

IUPACethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
SMILESCC.CC.CC.CC.CC.CC.CC(C)[C@@]12CCC3(C)CCCC[C@]3(C)C1CCC1(C)C2CC[C@@H]1CCCC(N)=O.CS
InChIInChI=1S/C27H47NO.6C2H6.CH4S/c1-19(2)27-18-17-24(3)14-6-7-15-26(24,5)22(27)13-16-25(4)20(11-12-21(25)27)9-8-10-23(28)29;7*1-2/h19-22H,6-18H2,1-5H3,(H2,28,29);6*1-2H3;2H,1H3/t20-,21?,22?,24?,25?,26+,27+;;;;;;;/m0......./s1
InChIKeyOXEDWHNAAXLDNL-BLYUFGHNSA-N
MW630.21 g/mol
LogP13.81
Rot. Bonds5

About ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide

ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide (PubChem CID 145177711) has the molecular formula C40H87NOS and a molecular weight of 630.21 g/mol. Its IUPAC name is ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide.

Molecular Properties

Compound Nameethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
PubChem CID145177711
Molecular FormulaC40H87NOS
Molecular Weight630.21 g/mol
Exact Mass629.65
IUPAC Nameethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
SMILESCC.CC.CC.CC.CC.CC.CC(C)[C@@]12CCC3(C)CCCC[C@]3(C)C1CCC1(C)C2CC[C@@H]1CCCC(N)=O.CS
InChIInChI=1S/C27H47NO.6C2H6.CH4S/c1-19(2)27-18-17-24(3)14-6-7-15-26(24,5)22(27)13-16-25(4)20(11-12-21(25)27)9-8-10-23(28)29;7*1-2/h19-22H,6-18H2,1-5H3,(H2,28,29);6*1-2H3;2H,1H3/t20-,21?,22?,24?,25?,26+,27+;;;;;;;/m0......./s1
InChIKeyOXEDWHNAAXLDNL-BLYUFGHNSA-N
XLogP13.81
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.21
LogP ≤ 513.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide with MolForge

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Related Compounds

17-ethyl-5,8,10,13-tetramethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142478882
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
4-(7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
CID 169174923
4-[(1S,5S,6R,11S,16S,18S)-1-amino-18-hydroxy-6,11-dimethyl-5-tetracyclo[8.8.0.02,6.011,16]octadecanyl]butanoic acid
CID 155085110
4-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]butanamide
CID 145089732
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
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
(7R)-17-(4-aminobutyl)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ol
CID 145089824
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
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
ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 144728583
acetylene;4-[(10S,13R,17S)-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-propan-2-ylbutanamide
CID 142305150

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide?
The IUPAC name of ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide (CID 145177711) is ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide.
What is the SMILES notation for ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide?
The canonical SMILES for ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide is CC.CC.CC.CC.CC.CC.CC(C)[C@@]12CCC3(C)CCCC[C@]3(C)C1CCC1(C)C2CC[C@@H]1CCCC(N)=O.CS.
What is the InChIKey of ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide?
The InChIKey is OXEDWHNAAXLDNL-BLYUFGHNSA-N. The full InChI is InChI=1S/C27H47NO.6C2H6.CH4S/c1-19(2)27-18-17-24(3)14-6-7-15-26(24,5)22(27)13-16-25(4)20(11-12-21(25)27)9-8-10-23(28)29;7*1-2/h19-22H,6-18H2,1-5H3,(H2,28,29);6*1-2H3;2H,1H3/t20-,21?,22?,24?,25?,26+,27+;;;;;;;/m0......./s1.
What are the key properties of ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide?
ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide has a molecular weight of 630.21 g/mol, XLogP of 13.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;4-[(8R,10R,17S)-5,10,13-trimethyl-8-propan-2-yl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide is sourced from PubChem (CID 145177711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).