3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C91H118N10O18 — CID 73334058

About 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 73334058) has the molecular formula C91H118N10O18 and a molecular weight of 1640.00 g/mol. Its IUPAC name is 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 73334058
• Molecular Formula: C91H118N10O18
• Molecular Weight: 1640.00 g/mol
• Exact Mass: 1638.86
• IUPAC Name: 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)NCCOCCOCCNC(=O)C[C@]1(C)/C2=C(\C)C5=N[C@@](C)(C6N=C(C(C)=C7N=C(C=C(N2)[C@H]1CCC(=O)OC)C(C)(C)[C@@H]7CCC(=O)OC)[C@](C)(CCC(=O)OC)[C@H]6CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]5CCC(=O)OC)=C4C)c(C)c3C=C
• InChI: InChI=1S/C91H118N10O18/c1-21-55-49(3)63-42-64-51(5)57(69(96-64)45-70-58(24-29-75(104)105)52(6)66(97-70)44-68-56(22-2)50(4)65(95-68)43-67(55)94-63)23-28-73(102)92-35-37-118-39-40-119-38-36-93-74(103)47-89(12)59(25-30-76(106)112-15)71-46-72-87(9,10)60(26-31-77(107)113-16)82(99-72)53(7)84-88(11,34-33-79(109)115-18)62(41-80(110)116-19)86(100-84)91(14)90(13,48-81(111)117-20)61(27-32-78(108)114-17)83(101-91)54(8)85(89)98-71/h21-22,42-46,59-62,86,94-95,98H,1-2,23-41,47-48H2,3-20H3,(H,92,102)(H,93,103)(H,104,105)/b63-42-,64-42-,65-43-,66-44-,67-43-,68-44-,69-45-,70-45-,71-46?,82-53?,85-54-/t59-,60-,61-,62+,86?,88-,89+,90+,91+/m1/s1
• InChIKey: AKJGFKQRYBLCQH-XOCFXOFESA-N
• XLogP: 13.37
• TPSA: 378.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.00
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 73334058) is 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)NCCOCCOCCNC(=O)C[C@]1(C)/C2=C(\C)C5=N[C@@](C)(C6N=C(C(C)=C7N=C(C=C(N2)[C@H]1CCC(=O)OC)C(C)(C)[C@@H]7CCC(=O)OC)[C@](C)(CCC(=O)OC)[C@H]6CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]5CCC(=O)OC)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is AKJGFKQRYBLCQH-XOCFXOFESA-N. The full InChI is InChI=1S/C91H118N10O18/c1-21-55-49(3)63-42-64-51(5)57(69(96-64)45-70-58(24-29-75(104)105)52(6)66(97-70)44-68-56(22-2)50(4)65(95-68)43-67(55)94-63)23-28-73(102)92-35-37-118-39-40-119-38-36-93-74(103)47-89(12)59(25-30-76(106)112-15)71-46-72-87(9,10)60(26-31-77(107)113-16)82(99-72)53(7)84-88(11,34-33-79(109)115-18)62(41-80(110)116-19)86(100-84)91(14)90(13,48-81(111)117-20)61(27-32-78(108)114-17)83(101-91)54(8)85(89)98-71/h21-22,42-46,59-62,86,94-95,98H,1-2,23-41,47-48H2,3-20H3,(H,92,102)(H,93,103)(H,104,105)/b63-42-,64-42-,65-43-,66-44-,67-43-,68-44-,69-45-,70-45-,71-46?,82-53?,85-54-/t59-,60-,61-,62+,86?,88-,89+,90+,91+/m1/s1.

What are the key properties of 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1640.00 g/mol, XLogP of 13.37, 35 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 73334058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).