6-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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 59392286

IUPAC6-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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)NCCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CC1)CC(C(C)F)NC(=O)c1cccc(c1O)C(=O)NCC2
InChIInChI=1S/C55H69FN12O11/c1-34-36-7-3-8-37(34)49(73)58-16-23-67-27-20-61-52(76)39-10-4-9-38(45(39)69)50(74)59-17-24-65(22-15-57-48(36)72)29-30-66-25-18-60-51(75)40-11-5-12-41(46(40)70)53(77)63-21-28-68(32-31-67)33-44(35(2)56)64-55(79)43-14-6-13-42(47(43)71)54(78)62-19-26-66/h3-14,35,44,69-71H,15-33H2,1-2H3,(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,61,76)(H,62,78)(H,63,77)(H,64,79)
InChIKeyMUBJUUJRKBXFFF-UHFFFAOYSA-N
MW1093.23 g/mol
LogP0.03
Rot. Bonds1

About 6-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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 59392286) has the molecular formula C55H69FN12O11 and a molecular weight of 1093.23 g/mol. Its IUPAC name is 6-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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 CID59392286
Molecular FormulaC55H69FN12O11
Molecular Weight1093.23 g/mol
Exact Mass1092.52
IUPAC Name6-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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)NCCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CC1)CC(C(C)F)NC(=O)c1cccc(c1O)C(=O)NCC2
InChIInChI=1S/C55H69FN12O11/c1-34-36-7-3-8-37(34)49(73)58-16-23-67-27-20-61-52(76)39-10-4-9-38(45(39)69)50(74)59-17-24-65(22-15-57-48(36)72)29-30-66-25-18-60-51(75)40-11-5-12-41(46(40)70)53(77)63-21-28-68(32-31-67)33-44(35(2)56)64-55(79)43-14-6-13-42(47(43)71)54(78)62-19-26-66/h3-14,35,44,69-71H,15-33H2,1-2H3,(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,61,76)(H,62,78)(H,63,77)(H,64,79)
InChIKeyMUBJUUJRKBXFFF-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-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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 59392286) is 6-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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)NCCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CC1)CC(C(C)F)NC(=O)c1cccc(c1O)C(=O)NCC2.
What is the InChIKey of 6-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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 MUBJUUJRKBXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69FN12O11/c1-34-36-7-3-8-37(34)49(73)58-16-23-67-27-20-61-52(76)39-10-4-9-38(45(39)69)50(74)59-17-24-65(22-15-57-48(36)72)29-30-66-25-18-60-51(75)40-11-5-12-41(46(40)70)53(77)63-21-28-68(32-31-67)33-44(35(2)56)64-55(79)43-14-6-13-42(47(43)71)54(78)62-19-26-66/h3-14,35,44,69-71H,15-33H2,1-2H3,(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,61,76)(H,62,78)(H,63,77)(H,64,79).
What are the key properties of 6-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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-(1-fluoroethyl)-48,63,64-trihydroxy-49-methyl-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 59392286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).