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

C25H41NO — CID 142335384

IUPAC1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol
SMILESCNC1CCC23C(CCC4C5CC=C(C(C)O)C5(C)CCC42C3C)C1(C)C
InChIInChI=1S/C25H41NO/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/h7,15-16,18-21,26-27H,8-14H2,1-6H3
InChIKeyVUIQSPUMBGPEDU-UHFFFAOYSA-N
MW371.61 g/mol
LogP5.17
Rot. Bonds2

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

1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol (PubChem CID 142335384) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is 1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol.

Molecular Properties

Compound Name1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol
PubChem CID142335384
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol
SMILESCNC1CCC23C(CCC4C5CC=C(C(C)O)C5(C)CCC42C3C)C1(C)C
InChIInChI=1S/C25H41NO/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/h7,15-16,18-21,26-27H,8-14H2,1-6H3
InChIKeyVUIQSPUMBGPEDU-UHFFFAOYSA-N
XLogP5.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
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
(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618558
1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol
CID 10738061
(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol
CID 91344064
(8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57023118
[(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate
CID 144551271
(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 118545539
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol
CID 144551580
(12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 145498691

Frequently Asked Questions

What is the IUPAC name of 1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol?
The IUPAC name of 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) is 1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol.
What is the SMILES notation for 1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol?
The canonical SMILES for 1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol is CNC1CCC23C(CCC4C5CC=C(C(C)O)C5(C)CCC42C3C)C1(C)C.
What is the InChIKey of 1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol?
The InChIKey is VUIQSPUMBGPEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO/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/h7,15-16,18-21,26-27H,8-14H2,1-6H3.
What are the key properties of 1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol?
1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol has a molecular weight of 371.61 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol is sourced from PubChem (CID 142335384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).