methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate

C46H66N8O7 — CID 11665185

About methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate

methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate (PubChem CID 11665185) has the molecular formula C46H66N8O7 and a molecular weight of 843.08 g/mol. Its IUPAC name is methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
• PubChem CID: 11665185
• Molecular Formula: C46H66N8O7
• Molecular Weight: 843.08 g/mol
• Exact Mass: 842.51
• IUPAC Name: methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
• SMILES: CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)NCCNCCN(CC)CC)c(C(=O)NCC(O)CO)c3C
• InChI: InChI=1S/C46H66N8O7/c1-10-31-25(4)34-22-39-42(29(8)56)27(6)36(51-39)20-35-26(5)32(13-14-40(58)48-16-15-47-17-18-54(11-2)12-3)44(52-35)33(19-41(59)61-9)45-43(46(60)49-23-30(57)24-55)28(7)37(53-45)21-38(31)50-34/h20-22,25-26,30-32,47,51,53,55,57H,10-19,23-24H2,1-9H3,(H,48,58)(H,49,60)/b34-22-,35-20-,36-20-,37-21-,38-21-,39-22-,44-33-,45-33-/t25-,26+,30?,31-,32+/m1/s1
• InChIKey: QQYYJJFSLUMLNV-FDXDPGNASA-N
• XLogP: 4.95
• TPSA: 214.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.08
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?

The IUPAC name of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate (CID 11665185) is methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate is CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)NCCNCCN(CC)CC)c(C(=O)NCC(O)CO)c3C.

What is the InChIKey of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?

The InChIKey is QQYYJJFSLUMLNV-FDXDPGNASA-N. The full InChI is InChI=1S/C46H66N8O7/c1-10-31-25(4)34-22-39-42(29(8)56)27(6)36(51-39)20-35-26(5)32(13-14-40(58)48-16-15-47-17-18-54(11-2)12-3)44(52-35)33(19-41(59)61-9)45-43(46(60)49-23-30(57)24-55)28(7)37(53-45)21-38(31)50-34/h20-22,25-26,30-32,47,51,53,55,57H,10-19,23-24H2,1-9H3,(H,48,58)(H,49,60)/b34-22-,35-20-,36-20-,37-21-,38-21-,39-22-,44-33-,45-33-/t25-,26+,30?,31-,32+/m1/s1.

What are the key properties of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?

methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate has a molecular weight of 843.08 g/mol, XLogP of 4.95, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate is sourced from PubChem (CID 11665185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).