methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone

C26H43NO — CID 142335394

IUPACmethane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone
SMILESC.CNC1CCC23C(CCC4C5CC=C(C(C)=O)C5(C)CCC42[C@@H]3C)C1(C)C
InChIInChI=1S/C25H39NO.CH4/c1-15(27)17-7-8-18-19-9-10-20-22(3,4)21(26-6)11-12-25(20)16(2)24(19,25)14-13-23(17,18)5;/h7,16,18-21,26H,8-14H2,1-6H3;1H4/t16-,18?,19?,20?,21?,23?,24?,25?;/m0./s1
InChIKeyJDNRRTAJJRWRRD-PQDWHUPPSA-N
MW385.64 g/mol
LogP6.01
Rot. Bonds2

About methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone

methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone (PubChem CID 142335394) has the molecular formula C26H43NO and a molecular weight of 385.64 g/mol. Its IUPAC name is methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone.

Molecular Properties

Compound Namemethane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone
PubChem CID142335394
Molecular FormulaC26H43NO
Molecular Weight385.64 g/mol
Exact Mass385.33
IUPAC Namemethane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone
SMILESC.CNC1CCC23C(CCC4C5CC=C(C(C)=O)C5(C)CCC42[C@@H]3C)C1(C)C
InChIInChI=1S/C25H39NO.CH4/c1-15(27)17-7-8-18-19-9-10-20-22(3,4)21(26-6)11-12-25(20)16(2)24(19,25)14-13-23(17,18)5;/h7,16,18-21,26H,8-14H2,1-6H3;1H4/t16-,18?,19?,20?,21?,23?,24?,25?;/m0./s1
InChIKeyJDNRRTAJJRWRRD-PQDWHUPPSA-N
XLogP6.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol
CID 142335384
acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine
CID 142335404
1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71129531
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162870877
(8S,9S,10R,13S,14S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 56982140
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
1-[(5R,8R,9S,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125035479
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 154230465
[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate
CID 139380721
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496

Frequently Asked Questions

What is the IUPAC name of methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone?
The IUPAC name of methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone (CID 142335394) is methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone.
What is the SMILES notation for methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone?
The canonical SMILES for methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone is C.CNC1CCC23C(CCC4C5CC=C(C(C)=O)C5(C)CCC42[C@@H]3C)C1(C)C.
What is the InChIKey of methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone?
The InChIKey is JDNRRTAJJRWRRD-PQDWHUPPSA-N. The full InChI is InChI=1S/C25H39NO.CH4/c1-15(27)17-7-8-18-19-9-10-20-22(3,4)21(26-6)11-12-25(20)16(2)24(19,25)14-13-23(17,18)5;/h7,16,18-21,26H,8-14H2,1-6H3;1H4/t16-,18?,19?,20?,21?,23?,24?,25?;/m0./s1.
What are the key properties of methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone?
methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone has a molecular weight of 385.64 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone is sourced from PubChem (CID 142335394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).