propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate

C41H52N4O7 — CID 11563892

About propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate

propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate (PubChem CID 11563892) has the molecular formula C41H52N4O7 and a molecular weight of 712.89 g/mol. Its IUPAC name is propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate.

Molecular Properties

• Compound Name: propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate
• PubChem CID: 11563892
• Molecular Formula: C41H52N4O7
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.38
• IUPAC Name: propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate
• SMILES: CCCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c(c2CC(=O)OC)c(C(=O)OCCC)c5C)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C
• InChI: InChI=1S/C41H52N4O7/c1-10-15-51-35(47)14-13-27-22(5)30-18-31-23(6)37(25(8)46)34(43-31)20-29-21(4)26(12-3)33(42-29)19-32-24(7)38(41(49)52-16-11-2)40(45-32)28(39(27)44-30)17-36(48)50-9/h18-22,26-27,43,45H,10-17H2,1-9H3/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-/t21-,22+,26-,27+/m1/s1
• InChIKey: DDTWKAWGEPXHKV-LFRARYMUSA-N
• XLogP: 8.33
• TPSA: 153.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate?

The IUPAC name of propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate (CID 11563892) is propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate.

What is the SMILES notation for propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate?

The canonical SMILES for propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate is CCCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c(c2CC(=O)OC)c(C(=O)OCCC)c5C)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C.

What is the InChIKey of propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate?

The InChIKey is DDTWKAWGEPXHKV-LFRARYMUSA-N. The full InChI is InChI=1S/C41H52N4O7/c1-10-15-51-35(47)14-13-27-22(5)30-18-31-23(6)37(25(8)46)34(43-31)20-29-21(4)26(12-3)33(42-29)19-32-24(7)38(41(49)52-16-11-2)40(45-32)28(39(27)44-30)17-36(48)50-9/h18-22,26-27,43,45H,10-17H2,1-9H3/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-/t21-,22+,26-,27+/m1/s1.

What are the key properties of propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate?

propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate has a molecular weight of 712.89 g/mol, XLogP of 8.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate is sourced from PubChem (CID 11563892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).