5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid)

C72H70F18N8O16 — CID 57345623

About 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid)

5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid) (PubChem CID 57345623) has the molecular formula C72H70F18N8O16 and a molecular weight of 1645.36 g/mol. Its IUPAC name is 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 57345623
• Molecular Formula: C72H70F18N8O16
• Molecular Weight: 1645.36 g/mol
• Exact Mass: 1644.46
• IUPAC Name: 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(-c2ccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3ccc(-c5ccc(C)cn5)nc3)Cc3cc(CCN)cc(c3O)C4)cn2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C60H64N8O4.6C2HF3O2/c1-37-3-7-53(65-31-37)55-9-5-43(33-67-55)35-71-59-49-23-41(13-17-63)24-50(59)28-46-20-40(12-16-62)22-48(58(46)70)30-52-26-42(14-18-64)25-51(29-47-21-39(11-15-61)19-45(27-49)57(47)69)60(52)72-36-44-6-10-56(68-34-44)54-8-4-38(2)32-66-54;6*3-2(4,5)1(6)7/h3-10,19-26,31-34,69-70H,11-18,27-30,35-36,61-64H2,1-2H3;6*(H,6,7)
• InChIKey: BVVQIHOHWREYEJ-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 438.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1645.36
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid) (CID 57345623) is 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid) is Cc1ccc(-c2ccc(COc3c4cc(CCN)cc3Cc3cc(CCN)cc(c3O)Cc3cc(CCN)cc(c3OCc3ccc(-c5ccc(C)cn5)nc3)Cc3cc(CCN)cc(c3O)C4)cn2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid)?

The InChIKey is BVVQIHOHWREYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N8O4.6C2HF3O2/c1-37-3-7-53(65-31-37)55-9-5-43(33-67-55)35-71-59-49-23-41(13-17-63)24-50(59)28-46-20-40(12-16-62)22-48(58(46)70)30-52-26-42(14-18-64)25-51(29-47-21-39(11-15-61)19-45(27-49)57(47)69)60(52)72-36-44-6-10-56(68-34-44)54-8-4-38(2)32-66-54;6*3-2(4,5)1(6)7/h3-10,19-26,31-34,69-70H,11-18,27-30,35-36,61-64H2,1-2H3;6*(H,6,7).

What are the key properties of 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid)?

5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1645.36 g/mol, XLogP of 12.27, 16 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetrakis(2-aminoethyl)-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol;hexakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 57345623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).