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

C52H112N2O3 — CID 155712595

IUPACbutane;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
SMILESC.C=CC.C=CCC.CC.CCCC.CCCCC(C)OC.CC[C@H]1CC2=CC1CC(C)N(C)C[C@H](C)C[C@H](C1CCCC(C)C1)C[C@@H](C)CC2O.CNC.CO
InChIInChI=1S/C28H51NO.C7H16O.C4H10.C4H8.C3H6.C2H7N.C2H6.CH4O.CH4/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;1-4-5-6-7(2)8-3;2*1-3-4-2;2*1-3-2;2*1-2;/h17,19-26,28,30H,7-16,18H2,1-6H3;7H,4-6H2,1-3H3;3-4H2,1-2H3;3H,1,4H2,2H3;3H,1H2,2H3;3H,1-2H3;1-2H3;2H,1H3;1H4/t19?,20-,21-,22?,23+,24?,25-,26?,28?;;;;;;;;/m1......../s1
InChIKeyIBQDJLYTSJCYGZ-DNKFAJMFSA-N
MW813.48 g/mol
LogP14.83
Rot. Bonds8

About 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

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 (PubChem CID 155712595) has the molecular formula C52H112N2O3 and a molecular weight of 813.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;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
PubChem CID155712595
Molecular FormulaC52H112N2O3
Molecular Weight813.48 g/mol
Exact Mass812.87
IUPAC Namebutane;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
SMILESC.C=CC.C=CCC.CC.CCCC.CCCCC(C)OC.CC[C@H]1CC2=CC1CC(C)N(C)C[C@H](C)C[C@H](C1CCCC(C)C1)C[C@@H](C)CC2O.CNC.CO
InChIInChI=1S/C28H51NO.C7H16O.C4H10.C4H8.C3H6.C2H7N.C2H6.CH4O.CH4/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;1-4-5-6-7(2)8-3;2*1-3-4-2;2*1-3-2;2*1-2;/h17,19-26,28,30H,7-16,18H2,1-6H3;7H,4-6H2,1-3H3;3-4H2,1-2H3;3H,1,4H2,2H3;3H,1H2,2H3;3H,1-2H3;1-2H3;2H,1H3;1H4/t19?,20-,21-,22?,23+,24?,25-,26?,28?;;;;;;;;/m1......../s1
InChIKeyIBQDJLYTSJCYGZ-DNKFAJMFSA-N
XLogP14.83
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.48
LogP ≤ 514.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=CC.C=CCC.CC.CCCC.CCCCC(C)OC.CC[C@H]1CC2=CC1CC(C)N(C)C[C@H](C)C[C@H](C1CCCC(C)C1)C[C@@H](C)CC2O.CNC.CO.
What is the InChIKey of 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?
The InChIKey is IBQDJLYTSJCYGZ-DNKFAJMFSA-N. The full InChI is InChI=1S/C28H51NO.C7H16O.C4H10.C4H8.C3H6.C2H7N.C2H6.CH4O.CH4/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;1-4-5-6-7(2)8-3;2*1-3-4-2;2*1-3-2;2*1-2;/h17,19-26,28,30H,7-16,18H2,1-6H3;7H,4-6H2,1-3H3;3-4H2,1-2H3;3H,1,4H2,2H3;3H,1H2,2H3;3H,1-2H3;1-2H3;2H,1H3;1H4/t19?,20-,21-,22?,23+,24?,25-,26?,28?;;;;;;;;/m1......../s1.
What are the key properties of 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?
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 has a molecular weight of 813.48 g/mol, XLogP of 14.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155712595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).