[5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone

C36H51NO4 — CID 74950930

IUPAC[5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1OC23C=CC14CC(O)CCC4(C)C2CCC1(C)C(C(C)C=CC(C)C(C)C)CCC13
InChIInChI=1S/C36H51NO4/c1-23(2)24(3)12-13-25(4)28-14-15-30-33(28,5)18-17-31-34(6)19-16-26(38)22-35(34)20-21-36(30,31)41-37(35)32(39)27-10-8-9-11-29(27)40-7/h8-13,20-21,23-26,28,30-31,38H,14-19,22H2,1-7H3
InChIKeyNWMFVXHLZXYTRG-UHFFFAOYSA-N
MW561.81 g/mol
LogP7.61
Rot. Bonds6

About [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone

[5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone (PubChem CID 74950930) has the molecular formula C36H51NO4 and a molecular weight of 561.81 g/mol. Its IUPAC name is [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone
PubChem CID74950930
Molecular FormulaC36H51NO4
Molecular Weight561.81 g/mol
Exact Mass561.38
IUPAC Name[5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1OC23C=CC14CC(O)CCC4(C)C2CCC1(C)C(C(C)C=CC(C)C(C)C)CCC13
InChIInChI=1S/C36H51NO4/c1-23(2)24(3)12-13-25(4)28-14-15-30-33(28,5)18-17-31-34(6)19-16-26(38)22-35(34)20-21-36(30,31)41-37(35)32(39)27-10-8-9-11-29(27)40-7/h8-13,20-21,23-26,28,30-31,38H,14-19,22H2,1-7H3
InChIKeyNWMFVXHLZXYTRG-UHFFFAOYSA-N
XLogP7.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone (CID 74950930) is [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1OC23C=CC14CC(O)CCC4(C)C2CCC1(C)C(C(C)C=CC(C)C(C)C)CCC13.
What is the InChIKey of [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone?
The InChIKey is NWMFVXHLZXYTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO4/c1-23(2)24(3)12-13-25(4)28-14-15-30-33(28,5)18-17-31-34(6)19-16-26(38)22-35(34)20-21-36(30,31)41-37(35)32(39)27-10-8-9-11-29(27)40-7/h8-13,20-21,23-26,28,30-31,38H,14-19,22H2,1-7H3.
What are the key properties of [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone?
[5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone has a molecular weight of 561.81 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 74950930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).