3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide

C98H122CoN13O20 — CID 71613173

About 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide

3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide (PubChem CID 71613173) has the molecular formula C98H122CoN13O20 and a molecular weight of 1861.06 g/mol. Its IUPAC name is 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide.

Molecular Properties

• Compound Name: 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide
• PubChem CID: 71613173
• Molecular Formula: C98H122CoN13O20
• Molecular Weight: 1861.06 g/mol
• Exact Mass: 1859.83
• IUPAC Name: 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide
• SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)OCCOCCOCCn1cc(CCCOC(=O)C[C@]2(C)/C5=C(\C)C6=N[C@@](C)(C7[N-]/C(=C(/C)C8=N/C(=C\C(=N5)[C@H]2CCC(=O)OC)C(C)(C)[C@@H]8CCC(=O)OC)[C@](C)(CCC(=O)OC)[C@H]7CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]6CCC(=O)OC)nn1)=C4C)c(C)c3C=C.[C-]#N.[C-]#N.[Co+3]
• InChI: InChI=1S/C96H123N11O20.2CN.Co/c1-21-60-53(3)68-45-69-56(6)63(75(99-69)48-74-62(25-30-78(108)109)55(5)71(100-74)47-73-61(22-2)54(4)70(98-73)46-72(60)97-68)26-31-83(114)127-43-42-125-41-40-124-39-37-107-52-59(105-106-107)24-23-38-126-86(117)50-94(12)64(27-32-79(110)118-15)76-49-77-92(9,10)65(28-33-80(111)119-16)87(102-77)57(7)89-93(11,36-35-82(113)121-18)67(44-84(115)122-19)91(103-89)96(14)95(13,51-85(116)123-20)66(29-34-81(112)120-17)88(104-96)58(8)90(94)101-76;2*1-2;/h21-22,45-49,52,64-67,91H,1-2,23-44,50-51H2,3-20H3,(H4,97,98,99,100,101,102,103,104,105,106,108,109);;;/q;2*-1;+3/p-1/b68-45-,69-45-,70-46-,71-47-,72-46-,73-47-,74-48-,75-48-;;;/t64-,65-,66-,67+,91?,93-,94+,95+,96+;;;/m1.../s1
• InChIKey: ITRQYPWGABUIRY-FPPJQSIZSA-M
• XLogP: 15.12
• TPSA: 452.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.06
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide?

The IUPAC name of 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide (CID 71613173) is 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide.

What is the SMILES notation for 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide?

The canonical SMILES for 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide is C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)OCCOCCOCCn1cc(CCCOC(=O)C[C@]2(C)/C5=C(\C)C6=N[C@@](C)(C7[N-]/C(=C(/C)C8=N/C(=C\C(=N5)[C@H]2CCC(=O)OC)C(C)(C)[C@@H]8CCC(=O)OC)[C@](C)(CCC(=O)OC)[C@H]7CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]6CCC(=O)OC)nn1)=C4C)c(C)c3C=C.[C-]#N.[C-]#N.[Co+3].

What is the InChIKey of 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide?

The InChIKey is ITRQYPWGABUIRY-FPPJQSIZSA-M. The full InChI is InChI=1S/C96H123N11O20.2CN.Co/c1-21-60-53(3)68-45-69-56(6)63(75(99-69)48-74-62(25-30-78(108)109)55(5)71(100-74)47-73-61(22-2)54(4)70(98-73)46-72(60)97-68)26-31-83(114)127-43-42-125-41-40-124-39-37-107-52-59(105-106-107)24-23-38-126-86(117)50-94(12)64(27-32-79(110)118-15)76-49-77-92(9,10)65(28-33-80(111)119-16)87(102-77)57(7)89-93(11,36-35-82(113)121-18)67(44-84(115)122-19)91(103-89)96(14)95(13,51-85(116)123-20)66(29-34-81(112)120-17)88(104-96)58(8)90(94)101-76;2*1-2;/h21-22,45-49,52,64-67,91H,1-2,23-44,50-51H2,3-20H3,(H4,97,98,99,100,101,102,103,104,105,106,108,109);;;/q;2*-1;+3/p-1/b68-45-,69-45-,70-46-,71-47-,72-46-,73-47-,74-48-,75-48-;;;/t64-,65-,66-,67+,91?,93-,94+,95+,96+;;;/m1.../s1.

What are the key properties of 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide?

3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide has a molecular weight of 1861.06 g/mol, XLogP of 15.12, 39 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[3-[2-[2-[2-[4-[3-[2-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,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-8,13,18,19-tetrahydro-3H-corrin-24-id-7-yl]acetyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;cobalt(3+);dicyanide is sourced from PubChem (CID 71613173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).