6-(fluoromethyl)-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

C54H67FN12O11 — CID 59392290

IUPAC6-(fluoromethyl)-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(CF)NC(=O)c1cccc(c1O)C(=O)NCC2
InChIInChI=1S/C54H67FN12O11/c1-34-36-6-2-7-37(34)48(72)57-15-22-66-26-19-60-51(75)39-9-3-8-38(44(39)68)49(73)58-16-23-64(21-14-56-47(36)71)28-29-65-24-17-59-50(74)40-10-4-11-41(45(40)69)52(76)62-20-27-67(31-30-66)33-35(32-55)63-54(78)43-13-5-12-42(46(43)70)53(77)61-18-25-65/h2-13,35,68-70H,14-33H2,1H3,(H,56,71)(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,61,77)(H,62,76)(H,63,78)
InChIKeyAWRUUQTXOORDPB-UHFFFAOYSA-N
MW1079.20 g/mol
LogP-0.36
Rot. Bonds1

About 6-(fluoromethyl)-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-(fluoromethyl)-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 59392290) has the molecular formula C54H67FN12O11 and a molecular weight of 1079.20 g/mol. Its IUPAC name is 6-(fluoromethyl)-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-(fluoromethyl)-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 CID59392290
Molecular FormulaC54H67FN12O11
Molecular Weight1079.20 g/mol
Exact Mass1078.50
IUPAC Name6-(fluoromethyl)-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(CF)NC(=O)c1cccc(c1O)C(=O)NCC2
InChIInChI=1S/C54H67FN12O11/c1-34-36-6-2-7-37(34)48(72)57-15-22-66-26-19-60-51(75)39-9-3-8-38(44(39)68)49(73)58-16-23-64(21-14-56-47(36)71)28-29-65-24-17-59-50(74)40-10-4-11-41(45(40)69)52(76)62-20-27-67(31-30-66)33-35(32-55)63-54(78)43-13-5-12-42(46(43)70)53(77)61-18-25-65/h2-13,35,68-70H,14-33H2,1H3,(H,56,71)(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,61,77)(H,62,76)(H,63,78)
InChIKeyAWRUUQTXOORDPB-UHFFFAOYSA-N
XLogP-0.36
TPSA306.45 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze 6-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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 59392290) is 6-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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(CF)NC(=O)c1cccc(c1O)C(=O)NCC2.
What is the InChIKey of 6-(fluoromethyl)-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 AWRUUQTXOORDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67FN12O11/c1-34-36-6-2-7-37(34)48(72)57-15-22-66-26-19-60-51(75)39-9-3-8-38(44(39)68)49(73)58-16-23-64(21-14-56-47(36)71)28-29-65-24-17-59-50(74)40-10-4-11-41(45(40)69)52(76)62-20-27-67(31-30-66)33-35(32-55)63-54(78)43-13-5-12-42(46(43)70)53(77)61-18-25-65/h2-13,35,68-70H,14-33H2,1H3,(H,56,71)(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,61,77)(H,62,76)(H,63,78).
What are the key properties of 6-(fluoromethyl)-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-(fluoromethyl)-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 1079.20 g/mol, XLogP of -0.36, 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-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 59392290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).