hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine

C52H58F18N12O16 — CID 57345586

IUPAChexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine
SMILESNC(N)=NCCc1cc2c(O)c(c1)Cc1cc(CCN=C(N)N)cc(c1O)Cc1cc(CCN=C(N)N)cc(c1O)Cc1cc(CCN=C(N)N)cc(c1O)C2.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
InChIInChI=1S/C40H52N12O4.6C2HF3O2/c41-37(42)49-5-1-21-9-25-17-27-11-22(2-6-50-38(43)44)13-29(34(27)54)19-31-15-24(4-8-52-40(47)48)16-32(36(31)56)20-30-14-23(3-7-51-39(45)46)12-28(35(30)55)18-26(10-21)33(25)53;6*3-2(4,5)1(6)7/h9-16,53-56H,1-8,17-20H2,(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52);6*(H,6,7)
InChIKeyGKESGIDGPZXIEB-UHFFFAOYSA-N
MW1449.07 g/mol
LogP4.25
Rot. Bonds12

About hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine

hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine (PubChem CID 57345586) has the molecular formula C52H58F18N12O16 and a molecular weight of 1449.07 g/mol. Its IUPAC name is hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine.

Molecular Properties

Compound Namehexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine
PubChem CID57345586
Molecular FormulaC52H58F18N12O16
Molecular Weight1449.07 g/mol
Exact Mass1448.38
IUPAC Namehexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine
SMILESNC(N)=NCCc1cc2c(O)c(c1)Cc1cc(CCN=C(N)N)cc(c1O)Cc1cc(CCN=C(N)N)cc(c1O)Cc1cc(CCN=C(N)N)cc(c1O)C2.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
InChIInChI=1S/C40H52N12O4.6C2HF3O2/c41-37(42)49-5-1-21-9-25-17-27-11-22(2-6-50-38(43)44)13-29(34(27)54)19-31-15-24(4-8-52-40(47)48)16-32(36(31)56)20-30-14-23(3-7-51-39(45)46)12-28(35(30)55)18-26(10-21)33(25)53;6*3-2(4,5)1(6)7/h9-16,53-56H,1-8,17-20H2,(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52);6*(H,6,7)
InChIKeyGKESGIDGPZXIEB-UHFFFAOYSA-N
XLogP4.25
TPSA562.32 Ų
H-Bond Donors18
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.07
LogP ≤ 54.25
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine?
The IUPAC name of hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine (CID 57345586) is hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine.
What is the SMILES notation for hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine?
The canonical SMILES for hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine is NC(N)=NCCc1cc2c(O)c(c1)Cc1cc(CCN=C(N)N)cc(c1O)Cc1cc(CCN=C(N)N)cc(c1O)Cc1cc(CCN=C(N)N)cc(c1O)C2.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 hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine?
The InChIKey is GKESGIDGPZXIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N12O4.6C2HF3O2/c41-37(42)49-5-1-21-9-25-17-27-11-22(2-6-50-38(43)44)13-29(34(27)54)19-31-15-24(4-8-52-40(47)48)16-32(36(31)56)20-30-14-23(3-7-51-39(45)46)12-28(35(30)55)18-26(10-21)33(25)53;6*3-2(4,5)1(6)7/h9-16,53-56H,1-8,17-20H2,(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52);6*(H,6,7).
What are the key properties of hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine?
hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine has a molecular weight of 1449.07 g/mol, XLogP of 4.25, 12 rotatable bonds, 18 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-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-dodecaenyl]ethyl]guanidine is sourced from PubChem (CID 57345586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).