bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)

C142H156N16O24 — CID 165090046

About bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)

bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid) (PubChem CID 165090046) has the molecular formula C142H156N16O24 and a molecular weight of 2470.90 g/mol. Its IUPAC name is bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid).

Molecular Properties

• Compound Name: bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)
• PubChem CID: 165090046
• Molecular Formula: C142H156N16O24
• Molecular Weight: 2470.90 g/mol
• Exact Mass: 2469.15
• IUPAC Name: bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)
• SMILES: C=CC1=C(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.C=CC1=C(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.C=CC1=C(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C.C=CC1=C(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/2C36H40N4O6.2C35H38N4O6/c2*1-9-21-17(3)25-14-27-19(5)23(11-12-31(41)45-7)34(39-27)24(13-32(42)46-8)35-33(36(43)44)20(6)28(40-35)16-30-22(10-2)18(4)26(38-30)15-29(21)37-25;2*1-8-20-16(3)24-13-26-18(5)22(10-11-30(40)41)33(38-26)23(12-31(42)45-7)34-32(35(43)44)19(6)27(39-34)15-29-21(9-2)17(4)25(37-29)14-28(20)36-24/h2*9,14-16,19,23,38,40H,1,10-13H2,2-8H3,(H,43,44);2*8,13-15,18,22,37,39H,1,9-12H2,2-7H3,(H,40,41)(H,43,44)/b2*25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,34-24-,35-24-;2*24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,33-23-,34-23-/t2*19-,23-;2*18-,22-/m0000/s1
• InChIKey: KJWJQMNJNDSOGV-VVAJKDDJSA-N
• XLogP: 27.28
• TPSA: 611.04 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.90
LogP ≤ 5	27.28
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)?

The IUPAC name of bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid) (CID 165090046) is bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid).

What is the SMILES notation for bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)?

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

What is the InChIKey of bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)?

The InChIKey is KJWJQMNJNDSOGV-VVAJKDDJSA-N. The full InChI is InChI=1S/2C36H40N4O6.2C35H38N4O6/c2*1-9-21-17(3)25-14-27-19(5)23(11-12-31(41)45-7)34(39-27)24(13-32(42)46-8)35-33(36(43)44)20(6)28(40-35)16-30-22(10-2)18(4)26(38-30)15-29(21)37-25;2*1-8-20-16(3)24-13-26-18(5)22(10-11-30(40)41)33(38-26)23(12-31(42)45-7)34-32(35(43)44)19(6)27(39-34)15-29-21(9-2)17(4)25(37-29)14-28(20)36-24/h2*9,14-16,19,23,38,40H,1,10-13H2,2-8H3,(H,43,44);2*8,13-15,18,22,37,39H,1,9-12H2,2-7H3,(H,40,41)(H,43,44)/b2*25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,34-24-,35-24-;2*24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,33-23-,34-23-/t2*19-,23-;2*18-,22-/m0000/s1.

What are the key properties of bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)?

bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid) has a molecular weight of 2470.90 g/mol, XLogP of 27.28, 32 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid) is sourced from PubChem (CID 165090046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).