14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol

C33H47NO — CID 162968937

IUPAC14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol
SMILESC=C(C)C1CCC2(C)CC(C34C=CC56C(CC7CCC(O)CC75)CC(CC3)C6(C)N4)=CC(C)=C2C1
InChIInChI=1S/C33H47NO/c1-20(2)22-8-10-30(4)19-26(14-21(3)28(30)16-22)32-11-9-24-17-25-15-23-6-7-27(35)18-29(23)33(25,13-12-32)31(24,5)34-32/h12-14,22-25,27,29,34-35H,1,6-11,15-19H2,2-5H3
InChIKeyPOWYQRLFJPSBSQ-UHFFFAOYSA-N
MW473.75 g/mol
LogP7.27
Rot. Bonds2

About 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol

14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol (PubChem CID 162968937) has the molecular formula C33H47NO and a molecular weight of 473.75 g/mol. Its IUPAC name is 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol.

Molecular Properties

Compound Name14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol
PubChem CID162968937
Molecular FormulaC33H47NO
Molecular Weight473.75 g/mol
Exact Mass473.37
IUPAC Name14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol
SMILESC=C(C)C1CCC2(C)CC(C34C=CC56C(CC7CCC(O)CC75)CC(CC3)C6(C)N4)=CC(C)=C2C1
InChIInChI=1S/C33H47NO/c1-20(2)22-8-10-30(4)19-26(14-21(3)28(30)16-22)32-11-9-24-17-25-15-23-6-7-27(35)18-29(23)33(25,13-12-32)31(24,5)34-32/h12-14,22-25,27,29,34-35H,1,6-11,15-19H2,2-5H3
InChIKeyPOWYQRLFJPSBSQ-UHFFFAOYSA-N
XLogP7.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol with MolForge

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Related Compounds

3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol
CID 163095211
2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol
CID 163066541
2-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-7a-methyl-1,2,3,4,4a,5,6,7-octahydrocyclopenta[b]pyridine
CID 163084295
N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine
CID 163020780
(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
CID 540645
(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
CID 102496245
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
CID 162829128
CID 162829128
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine
CID 162835006
1-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 162855920
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
CID 11953569

Frequently Asked Questions

What is the IUPAC name of 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol?
The IUPAC name of 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol (CID 162968937) is 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol.
What is the SMILES notation for 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol?
The canonical SMILES for 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol is C=C(C)C1CCC2(C)CC(C34C=CC56C(CC7CCC(O)CC75)CC(CC3)C6(C)N4)=CC(C)=C2C1.
What is the InChIKey of 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol?
The InChIKey is POWYQRLFJPSBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO/c1-20(2)22-8-10-30(4)19-26(14-21(3)28(30)16-22)32-11-9-24-17-25-15-23-6-7-27(35)18-29(23)33(25,13-12-32)31(24,5)34-32/h12-14,22-25,27,29,34-35H,1,6-11,15-19H2,2-5H3.
What are the key properties of 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol?
14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol has a molecular weight of 473.75 g/mol, XLogP of 7.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol is sourced from PubChem (CID 162968937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).