(6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol

C28H51NO — CID 155712596

IUPAC(6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol
SMILESCC[C@H]1CC2=CC1CC(C)N(C)C[C@H](C)C[C@H](C1CCCC(C)C1)C[C@@H](C)CC2O
InChIInChI=1S/C28H51NO/c1-7-23-16-27-17-26(23)15-22(5)29(6)18-21(4)13-25(12-20(3)14-28(27)30)24-10-8-9-19(2)11-24/h17,19-26,28,30H,7-16,18H2,1-6H3/t19?,20-,21-,22?,23+,24?,25-,26?,28?/m1/s1
InChIKeyDWGAYSPRDIGRMY-RHTGCASJSA-N
MW417.72 g/mol
LogP6.93
Rot. Bonds2

About (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol

(6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol (PubChem CID 155712596) has the molecular formula C28H51NO and a molecular weight of 417.72 g/mol. Its IUPAC name is (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol.

Molecular Properties

Compound Name(6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol
PubChem CID155712596
Molecular FormulaC28H51NO
Molecular Weight417.72 g/mol
Exact Mass417.40
IUPAC Name(6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol
SMILESCC[C@H]1CC2=CC1CC(C)N(C)C[C@H](C)C[C@H](C1CCCC(C)C1)C[C@@H](C)CC2O
InChIInChI=1S/C28H51NO/c1-7-23-16-27-17-26(23)15-22(5)29(6)18-21(4)13-25(12-20(3)14-28(27)30)24-10-8-9-19(2)11-24/h17,19-26,28,30H,7-16,18H2,1-6H3/t19?,20-,21-,22?,23+,24?,25-,26?,28?/m1/s1
InChIKeyDWGAYSPRDIGRMY-RHTGCASJSA-N
XLogP6.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol with MolForge

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Related Compounds

(2R,3R,3aS,6aS)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038964
4-[2-(Dimethylamino)-1-(1-methylcyclohexyl)ethyl]cyclohex-2-en-1-ol
CID 68331455
(2R,3R,3aS,6aS)-3-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-[5-[di(propan-2-yl)amino]pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91469807
2,3,6-trimethyl-2,4,5,6,6a,7,8,10a-octahydro-1H-3-benzazocin-8-ol
CID 141767092
2-[1-Cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol
CID 154673155
butane;but-1-ene;ethane;(6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol;methane;methanol;2-methoxyhexane;N-methylmethanamine;prop-1-ene
CID 155712595
4-Ethyl-1-methyl-2,3,3a,6,7,7a-hexahydroindol-6-ol
CID 172351348

Frequently Asked Questions

What is the IUPAC name of (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol?
The IUPAC name of (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol (CID 155712596) is (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol.
What is the SMILES notation for (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol?
The canonical SMILES for (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol is CC[C@H]1CC2=CC1CC(C)N(C)C[C@H](C)C[C@H](C1CCCC(C)C1)C[C@@H](C)CC2O.
What is the InChIKey of (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol?
The InChIKey is DWGAYSPRDIGRMY-RHTGCASJSA-N. The full InChI is InChI=1S/C28H51NO/c1-7-23-16-27-17-26(23)15-22(5)29(6)18-21(4)13-25(12-20(3)14-28(27)30)24-10-8-9-19(2)11-24/h17,19-26,28,30H,7-16,18H2,1-6H3/t19?,20-,21-,22?,23+,24?,25-,26?,28?/m1/s1.
What are the key properties of (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol?
(6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol has a molecular weight of 417.72 g/mol, XLogP of 6.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,10R,15S)-15-ethyl-3,4,6,10-tetramethyl-8-(3-methylcyclohexyl)-4-azabicyclo[11.2.1]hexadec-13(16)-en-12-ol is sourced from PubChem (CID 155712596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).