2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid

C66H64N12O8 — CID 16720458

IUPAC2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid
SMILESO=C(O)CN1CCC(=O)Nc2ccccc2-c2c3nc(c4c5ccc([nH]5)c5c6nc(c(c7ccc2[nH]7)-c2ccccc2NC(=O)CCN(CCC(=O)Nc2ccccc2-5)CCN(CC1)CCN(CC(=O)O)CCC(=O)Nc1ccccc1-4)C=C6)C=C3
InChIInChI=1S/C66H64N12O8/c79-57-25-29-75-30-26-58(80)72-46-14-6-2-10-42(46)64-50-18-17-49(67-50)63(41-9-1-5-13-45(41)71-57)51-19-21-53(68-51)65-43-11-3-7-15-47(43)73-59(81)27-31-77(39-61(83)84)37-35-76(34-33-75)36-38-78(40-62(85)86)32-28-60(82)74-48-16-8-4-12-44(48)66(54-22-20-52(64)69-54)56-24-23-55(65)70-56/h1-24,68-69H,25-40H2,(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,83,84)(H,85,86)/b63-49-,63-51+,64-50+,64-52+,65-53+,65-55+,66-54-,66-56+
InChIKeyMOORHCNOPRMAQC-DFWYMBHHSA-N
MW1153.31 g/mol
LogP9.06
Rot. Bonds4

About 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid

2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid (PubChem CID 16720458) has the molecular formula C66H64N12O8 and a molecular weight of 1153.31 g/mol. Its IUPAC name is 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid.

Molecular Properties

Compound Name2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid
PubChem CID16720458
Molecular FormulaC66H64N12O8
Molecular Weight1153.31 g/mol
Exact Mass1152.50
IUPAC Name2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid
SMILESO=C(O)CN1CCC(=O)Nc2ccccc2-c2c3nc(c4c5ccc([nH]5)c5c6nc(c(c7ccc2[nH]7)-c2ccccc2NC(=O)CCN(CCC(=O)Nc2ccccc2-5)CCN(CC1)CCN(CC(=O)O)CCC(=O)Nc1ccccc1-4)C=C6)C=C3
InChIInChI=1S/C66H64N12O8/c79-57-25-29-75-30-26-58(80)72-46-14-6-2-10-42(46)64-50-18-17-49(67-50)63(41-9-1-5-13-45(41)71-57)51-19-21-53(68-51)65-43-11-3-7-15-47(43)73-59(81)27-31-77(39-61(83)84)37-35-76(34-33-75)36-38-78(40-62(85)86)32-28-60(82)74-48-16-8-4-12-44(48)66(54-22-20-52(64)69-54)56-24-23-55(65)70-56/h1-24,68-69H,25-40H2,(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,83,84)(H,85,86)/b63-49-,63-51+,64-50+,64-52+,65-53+,65-55+,66-54-,66-56+
InChIKeyMOORHCNOPRMAQC-DFWYMBHHSA-N
XLogP9.06
TPSA261.32 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.31
LogP ≤ 59.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid?
The IUPAC name of 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid (CID 16720458) is 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid.
What is the SMILES notation for 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid?
The canonical SMILES for 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid is O=C(O)CN1CCC(=O)Nc2ccccc2-c2c3nc(c4c5ccc([nH]5)c5c6nc(c(c7ccc2[nH]7)-c2ccccc2NC(=O)CCN(CCC(=O)Nc2ccccc2-5)CCN(CC1)CCN(CC(=O)O)CCC(=O)Nc1ccccc1-4)C=C6)C=C3.
What is the InChIKey of 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid?
The InChIKey is MOORHCNOPRMAQC-DFWYMBHHSA-N. The full InChI is InChI=1S/C66H64N12O8/c79-57-25-29-75-30-26-58(80)72-46-14-6-2-10-42(46)64-50-18-17-49(67-50)63(41-9-1-5-13-45(41)71-57)51-19-21-53(68-51)65-43-11-3-7-15-47(43)73-59(81)27-31-77(39-61(83)84)37-35-76(34-33-75)36-38-78(40-62(85)86)32-28-60(82)74-48-16-8-4-12-44(48)66(54-22-20-52(64)69-54)56-24-23-55(65)70-56/h1-24,68-69H,25-40H2,(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,83,84)(H,85,86)/b63-49-,63-51+,64-50+,64-52+,65-53+,65-55+,66-54-,66-56+.
What are the key properties of 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid?
2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid has a molecular weight of 1153.31 g/mol, XLogP of 9.06, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[50-(carboxymethyl)-14,20,41,53-tetraoxo-13,17,21,40,44,47,50,54,65,68,73,74-dodecazadodecacyclo[31.27.4.46,28.217,47.12,5.129,32.161,64.07,12.022,27.034,39.055,60.169,72]tetraheptaconta-1(61),2,4,6(72),7,9,11,22,24,26,28,30,32,34,36,38,55,57,59,62,64,69(74),70-tricosaen-44-yl]acetic acid is sourced from PubChem (CID 16720458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).