6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone

C55H69FN12O11 — CID 59392300

IUPAC6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone
SMILESCc1c2cccc1C(=O)NC(C)CN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CC1)CC(CF)NC(=O)c1cccc(c1O)C(=O)NCC2
InChIInChI=1S/C55H69FN12O11/c1-34-32-67-25-19-61-51(75)41-11-4-9-39(45(41)69)49(73)58-16-22-65(21-15-57-48(72)37-7-3-8-38(35(37)2)54(78)63-34)27-28-66-23-17-59-50(74)40-10-5-12-42(46(40)70)52(76)62-20-26-68(30-29-67)33-36(31-56)64-55(79)44-14-6-13-43(47(44)71)53(77)60-18-24-66/h3-14,34,36,69-71H,15-33H2,1-2H3,(H,57,72)(H,58,73)(H,59,74)(H,60,77)(H,61,75)(H,62,76)(H,63,78)(H,64,79)
InChIKeyPLDZKCNZHXOQKG-UHFFFAOYSA-N
MW1093.23 g/mol
LogP0.03
Rot. Bonds1

About 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone

6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone (PubChem CID 59392300) has the molecular formula C55H69FN12O11 and a molecular weight of 1093.23 g/mol. Its IUPAC name is 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone.

Molecular Properties

Compound Name6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone
PubChem CID59392300
Molecular FormulaC55H69FN12O11
Molecular Weight1093.23 g/mol
Exact Mass1092.52
IUPAC Name6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone
SMILESCc1c2cccc1C(=O)NC(C)CN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CC1)CC(CF)NC(=O)c1cccc(c1O)C(=O)NCC2
InChIInChI=1S/C55H69FN12O11/c1-34-32-67-25-19-61-51(75)41-11-4-9-39(45(41)69)49(73)58-16-22-65(21-15-57-48(72)37-7-3-8-38(35(37)2)54(78)63-34)27-28-66-23-17-59-50(74)40-10-5-12-42(46(40)70)52(76)62-20-26-68(30-29-67)33-36(31-56)64-55(79)44-14-6-13-43(47(44)71)53(77)60-18-24-66/h3-14,34,36,69-71H,15-33H2,1-2H3,(H,57,72)(H,58,73)(H,59,74)(H,60,77)(H,61,75)(H,62,76)(H,63,78)(H,64,79)
InChIKeyPLDZKCNZHXOQKG-UHFFFAOYSA-N
XLogP0.03
TPSA306.45 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.23
LogP ≤ 50.03
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone?
The IUPAC name of 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone (CID 59392300) is 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone.
What is the SMILES notation for 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone?
The canonical SMILES for 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone is Cc1c2cccc1C(=O)NC(C)CN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CC1)CC(CF)NC(=O)c1cccc(c1O)C(=O)NCC2.
What is the InChIKey of 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone?
The InChIKey is PLDZKCNZHXOQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69FN12O11/c1-34-32-67-25-19-61-51(75)41-11-4-9-39(45(41)69)49(73)58-16-22-65(21-15-57-48(72)37-7-3-8-38(35(37)2)54(78)63-34)27-28-66-23-17-59-50(74)40-10-5-12-42(46(40)70)52(76)62-20-26-68(30-29-67)33-36(31-56)64-55(79)44-14-6-13-43(47(44)71)53(77)60-18-24-66/h3-14,34,36,69-71H,15-33H2,1-2H3,(H,57,72)(H,58,73)(H,59,74)(H,60,77)(H,61,75)(H,62,76)(H,63,78)(H,64,79).
What are the key properties of 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone?
6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone has a molecular weight of 1093.23 g/mol, XLogP of 0.03, 1 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-48,63,64-trihydroxy-33,49-dimethyl-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-dodecaene-8,14,25,31,38,44,53,59-octone is sourced from PubChem (CID 59392300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).