6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid

C58H74N12O14 — CID 147638243

IUPAC6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid
SMILESO=C(O)CCCCCN1CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C1=O)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2
InChIInChI=1S/C58H74N12O14/c71-46(72)16-2-1-3-24-70-37-36-69-31-23-65-56(82)43-13-6-12-42(49(43)75)53(79)61-19-27-67(28-22-64-57(83)44-14-7-15-45(50(44)76)58(70)84)33-32-66-25-17-59-51(77)38-8-4-10-40(47(38)73)54(80)62-20-29-68(34-35-69)30-21-63-55(81)41-11-5-9-39(48(41)74)52(78)60-18-26-66/h4-15,73-76H,1-3,16-37H2,(H,59,77)(H,60,78)(H,61,79)(H,62,80)(H,63,81)(H,64,83)(H,65,82)(H,71,72)
InChIKeyGHCCBJLSCUIAOI-UHFFFAOYSA-N
MW1163.30 g/mol
LogP0.05
Rot. Bonds6

About 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid

6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid (PubChem CID 147638243) has the molecular formula C58H74N12O14 and a molecular weight of 1163.30 g/mol. Its IUPAC name is 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid.

Molecular Properties

Compound Name6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid
PubChem CID147638243
Molecular FormulaC58H74N12O14
Molecular Weight1163.30 g/mol
Exact Mass1162.54
IUPAC Name6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid
SMILESO=C(O)CCCCCN1CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C1=O)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2
InChIInChI=1S/C58H74N12O14/c71-46(72)16-2-1-3-24-70-37-36-69-31-23-65-56(82)43-13-6-12-42(49(43)75)53(79)61-19-27-67(28-22-64-57(83)44-14-7-15-45(50(44)76)58(70)84)33-32-66-25-17-59-51(77)38-8-4-10-40(47(38)73)54(80)62-20-29-68(34-35-69)30-21-63-55(81)41-11-5-9-39(48(41)74)52(78)60-18-26-66/h4-15,73-76H,1-3,16-37H2,(H,59,77)(H,60,78)(H,61,79)(H,62,80)(H,63,81)(H,64,83)(H,65,82)(H,71,72)
InChIKeyGHCCBJLSCUIAOI-UHFFFAOYSA-N
XLogP0.05
TPSA355.19 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.30
LogP ≤ 50.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid?
The IUPAC name of 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid (CID 147638243) is 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid.
What is the SMILES notation for 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid?
The canonical SMILES for 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid is O=C(O)CCCCCN1CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C1=O)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2.
What is the InChIKey of 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid?
The InChIKey is GHCCBJLSCUIAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74N12O14/c71-46(72)16-2-1-3-24-70-37-36-69-31-23-65-56(82)43-13-6-12-42(49(43)75)53(79)61-19-27-67(28-22-64-57(83)44-14-7-15-45(50(44)76)58(70)84)33-32-66-25-17-59-51(77)38-8-4-10-40(47(38)73)54(80)62-20-29-68(34-35-69)30-21-63-55(81)41-11-5-9-39(48(41)74)52(78)60-18-26-66/h4-15,73-76H,1-3,16-37H2,(H,59,77)(H,60,78)(H,61,79)(H,62,80)(H,63,81)(H,64,83)(H,65,82)(H,71,72).
What are the key properties of 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid?
6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid has a molecular weight of 1163.30 g/mol, XLogP of 0.05, 6 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)hexanoic acid is sourced from PubChem (CID 147638243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).