methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate

C76H88N8O12 — CID 136680410

About methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate

methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 136680410) has the molecular formula C76H88N8O12 and a molecular weight of 1305.58 g/mol. Its IUPAC name is methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

• Compound Name: methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate
• PubChem CID: 136680410
• Molecular Formula: C76H88N8O12
• Molecular Weight: 1305.58 g/mol
• Exact Mass: 1304.65
• IUPAC Name: methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate
• SMILES: CCC1=C(C)c2cc3[nH]c(c(C)c3CC)c(/C=C/c3c4nc(c(CC(=O)OC)c5[nH]c(cc6nc(cc7[nH]c3c(C)c7CC)C(C)=C6CC)c(C)c5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c3nc(c(CC(=O)OC)c4[nH]c(cc1n2)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C76H88N8O12/c1-19-43-35(5)53-31-59-45(21-3)37(7)67(81-59)49(69-39(9)47(25-27-61(85)91-13)71(83-69)51(29-63(87)93-15)73-65(75(89)95-17)41(11)55(79-73)33-57(43)77-53)23-24-50-68-38(8)46(22-4)60(82-68)32-54-36(6)44(20-2)58(78-54)34-56-42(12)66(76(90)96-18)74(80-56)52(30-64(88)94-16)72-48(26-28-62(86)92-14)40(10)70(50)84-72/h23-24,31-34,39-40,47-48,79-82H,19-22,25-30H2,1-18H3/b24-23+,53-31-,54-32-,55-33-,56-34-,57-33-,58-34-,59-31-,60-32-,67-49-,68-50-,69-49-,70-50-,71-51-,72-52-,73-51-,74-52-/t39-,40-,47-,48-/m0/s1
• InChIKey: PQEGHUZENJBMRL-MKAPUEPESA-N
• XLogP: 14.84
• TPSA: 272.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.58
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate?

The IUPAC name of methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate (CID 136680410) is methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate.

What is the SMILES notation for methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate?

The canonical SMILES for methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate is CCC1=C(C)c2cc3[nH]c(c(C)c3CC)c(/C=C/c3c4nc(c(CC(=O)OC)c5[nH]c(cc6nc(cc7[nH]c3c(C)c7CC)C(C)=C6CC)c(C)c5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c3nc(c(CC(=O)OC)c4[nH]c(cc1n2)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate?

The InChIKey is PQEGHUZENJBMRL-MKAPUEPESA-N. The full InChI is InChI=1S/C76H88N8O12/c1-19-43-35(5)53-31-59-45(21-3)37(7)67(81-59)49(69-39(9)47(25-27-61(85)91-13)71(83-69)51(29-63(87)93-15)73-65(75(89)95-17)41(11)55(79-73)33-57(43)77-53)23-24-50-68-38(8)46(22-4)60(82-68)32-54-36(6)44(20-2)58(78-54)34-56-42(12)66(76(90)96-18)74(80-56)52(30-64(88)94-16)72-48(26-28-62(86)92-14)40(10)70(50)84-72/h23-24,31-34,39-40,47-48,79-82H,19-22,25-30H2,1-18H3/b24-23+,53-31-,54-32-,55-33-,56-34-,57-33-,58-34-,59-31-,60-32-,67-49-,68-50-,69-49-,70-50-,71-51-,72-52-,73-51-,74-52-/t39-,40-,47-,48-/m0/s1.

What are the key properties of methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate?

methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 1305.58 g/mol, XLogP of 14.84, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (17S,18S)-15-[(E)-2-[(2S,3S)-8,13-diethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-2-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]ethenyl]-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 136680410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).