(17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid

C36H41N5O6 — CID 174262470

About (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid

(17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 174262470) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

• Compound Name: (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
• PubChem CID: 174262470
• Molecular Formula: C36H41N5O6
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.31
• IUPAC Name: (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
• SMILES: C=CC1=C(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)ON(C)C)[C@@H]3C
• InChI: InChI=1S/C36H41N5O6/c1-9-21-17(3)25-14-27-19(5)23(11-12-32(44)47-41(7)8)34(39-27)24(13-31(42)43)35-33(36(45)46)20(6)28(40-35)16-30-22(10-2)18(4)26(38-30)15-29(21)37-25/h9,14-16,19,23,38,40H,1,10-13H2,2-8H3,(H,42,43)(H,45,46)/b25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,34-24-,35-24-/t19-,23?/m0/s1
• InChIKey: AGUVMIGRIFBMNC-QTPAJMLLSA-N
• XLogP: 6.62
• TPSA: 161.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?

The IUPAC name of (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid (CID 174262470) is (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid.

What is the SMILES notation for (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?

The canonical SMILES for (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid is C=CC1=C(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)ON(C)C)[C@@H]3C.

What is the InChIKey of (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?

The InChIKey is AGUVMIGRIFBMNC-QTPAJMLLSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-9-21-17(3)25-14-27-19(5)23(11-12-32(44)47-41(7)8)34(39-27)24(13-31(42)43)35-33(36(45)46)20(6)28(40-35)16-30-22(10-2)18(4)26(38-30)15-29(21)37-25/h9,14-16,19,23,38,40H,1,10-13H2,2-8H3,(H,42,43)(H,45,46)/b25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,34-24-,35-24-/t19-,23?/m0/s1.

What are the key properties of (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?

(17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 639.75 g/mol, XLogP of 6.62, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 174262470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).