3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde

About 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde

3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde (PubChem CID 4529990) has the molecular formula C48H54N2O7S and a molecular weight of 803.03 g/mol. Its IUPAC name is 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name	3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde
PubChem CID	4529990
Molecular Formula	C48H54N2O7S
Molecular Weight	803.03 g/mol
Exact Mass	802.37
IUPAC Name	3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde
SMILES	C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1SCCc1ccncc1)C32
InChI	InChI=1S/C48H54N2O7S/c1-2-26-54-48-45(58-27-21-34-19-22-49-23-20-34)31-43(50-55-33-35-11-4-3-5-12-35)41-29-37(14-6-8-24-51)40(16-7-9-25-52)46(47(41)48)42-30-39(17-18-44(42)57-48)56-38-15-10-13-36(28-38)32-53/h2-5,10-13,15,17-20,22-23,28-30,32,37,40,45-47,51-52H,1,6-9,14,16,21,24-27,31,33H2
InChIKey	FWRXINBOWORXLP-UHFFFAOYSA-N
XLogP	9.50
TPSA	119.70 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	21
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.03
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

The IUPAC name of 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde (CID 4529990) is 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde.

What is the SMILES notation for 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

The canonical SMILES for 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1SCCc1ccncc1)C32.

What is the InChIKey of 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

The InChIKey is FWRXINBOWORXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N2O7S/c1-2-26-54-48-45(58-27-21-34-19-22-49-23-20-34)31-43(50-55-33-35-11-4-3-5-12-35)41-29-37(14-6-8-24-51)40(16-7-9-25-52)46(47(41)48)42-30-39(17-18-44(42)57-48)56-38-15-10-13-36(28-38)32-53/h2-5,10-13,15,17-20,22-23,28-30,32,37,40,45-47,51-52H,1,6-9,14,16,21,24-27,31,33H2.

What are the key properties of 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde has a molecular weight of 803.03 g/mol, XLogP of 9.50, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde is sourced from PubChem (CID 4529990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).