4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde

C34H50N2O3 — CID 163003601

IUPAC4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde
SMILESCC(C1C(O)CC2(C)C3C=CC4C(C)(CO)C(N(C)c5ccc(C=O)cc5)CCC45CC35CCC12C)N(C)C
InChIInChI=1S/C34H50N2O3/c1-22(35(5)6)29-25(39)18-32(4)27-13-12-26-30(2,21-38)28(36(7)24-10-8-23(19-37)9-11-24)14-15-33(26)20-34(27,33)17-16-31(29,32)3/h8-13,19,22,25-29,38-39H,14-18,20-21H2,1-7H3
InChIKeyOFNBVFWCDZDEJX-UHFFFAOYSA-N
MW534.79 g/mol
LogP5.41
Rot. Bonds6

About 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde

4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde (PubChem CID 163003601) has the molecular formula C34H50N2O3 and a molecular weight of 534.79 g/mol. Its IUPAC name is 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde.

Molecular Properties

Compound Name4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde
PubChem CID163003601
Molecular FormulaC34H50N2O3
Molecular Weight534.79 g/mol
Exact Mass534.38
IUPAC Name4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde
SMILESCC(C1C(O)CC2(C)C3C=CC4C(C)(CO)C(N(C)c5ccc(C=O)cc5)CCC45CC35CCC12C)N(C)C
InChIInChI=1S/C34H50N2O3/c1-22(35(5)6)29-25(39)18-32(4)27-13-12-26-30(2,21-38)28(36(7)24-10-8-23(19-37)9-11-24)14-15-33(26)20-34(27,33)17-16-31(29,32)3/h8-13,19,22,25-29,38-39H,14-18,20-21H2,1-7H3
InChIKeyOFNBVFWCDZDEJX-UHFFFAOYSA-N
XLogP5.41
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde?
The IUPAC name of 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde (CID 163003601) is 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde.
What is the SMILES notation for 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde?
The canonical SMILES for 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde is CC(C1C(O)CC2(C)C3C=CC4C(C)(CO)C(N(C)c5ccc(C=O)cc5)CCC45CC35CCC12C)N(C)C.
What is the InChIKey of 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde?
The InChIKey is OFNBVFWCDZDEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O3/c1-22(35(5)6)29-25(39)18-32(4)27-13-12-26-30(2,21-38)28(36(7)24-10-8-23(19-37)9-11-24)14-15-33(26)20-34(27,33)17-16-31(29,32)3/h8-13,19,22,25-29,38-39H,14-18,20-21H2,1-7H3.
What are the key properties of 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde?
4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde has a molecular weight of 534.79 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde is sourced from PubChem (CID 163003601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).