methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate

C55H84N4O6 — CID 42627289

IUPACmethyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate
SMILESCC[C@@H]1C(C)=C2/C=c3\[nH]/c(c(C)c3C(C)O)=C\C3NC(C4=c5[nH]c(c(C)c5=C(O)[C@@H]4C(=O)OC)/C=C/1N2)[C@@H](CCC(=O)OCCC(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
InChIInChI=1S/C55H84N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h27-33,35,38-40,42,51-52,56-60,62H,13-26H2,1-12H3/b43-27-,45-28-,46-29-/t31-,32+,33?,35+,38?,39-,40+,42?,51-,52?/m1/s1
InChIKeyDFMVDYDPRGIMGT-ZMEQJSDTSA-N
MW897.30 g/mol
LogP8.53
Rot. Bonds21

About methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate

methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate (PubChem CID 42627289) has the molecular formula C55H84N4O6 and a molecular weight of 897.30 g/mol. Its IUPAC name is methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate
PubChem CID42627289
Molecular FormulaC55H84N4O6
Molecular Weight897.30 g/mol
Exact Mass896.64
IUPAC Namemethyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate
SMILESCC[C@@H]1C(C)=C2/C=c3\[nH]/c(c(C)c3C(C)O)=C\C3NC(C4=c5[nH]c(c(C)c5=C(O)[C@@H]4C(=O)OC)/C=C/1N2)[C@@H](CCC(=O)OCCC(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
InChIInChI=1S/C55H84N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h27-33,35,38-40,42,51-52,56-60,62H,13-26H2,1-12H3/b43-27-,45-28-,46-29-/t31-,32+,33?,35+,38?,39-,40+,42?,51-,52?/m1/s1
InChIKeyDFMVDYDPRGIMGT-ZMEQJSDTSA-N
XLogP8.53
TPSA148.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.30
LogP ≤ 58.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate?
The IUPAC name of methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate (CID 42627289) is methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate.
What is the SMILES notation for methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate?
The canonical SMILES for methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate is CC[C@@H]1C(C)=C2/C=c3\[nH]/c(c(C)c3C(C)O)=C\C3NC(C4=c5[nH]c(c(C)c5=C(O)[C@@H]4C(=O)OC)/C=C/1N2)[C@@H](CCC(=O)OCCC(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.
What is the InChIKey of methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate?
The InChIKey is DFMVDYDPRGIMGT-ZMEQJSDTSA-N. The full InChI is InChI=1S/C55H84N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h27-33,35,38-40,42,51-52,56-60,62H,13-26H2,1-12H3/b43-27-,45-28-,46-29-/t31-,32+,33?,35+,38?,39-,40+,42?,51-,52?/m1/s1.
What are the key properties of methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate?
methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate has a molecular weight of 897.30 g/mol, XLogP of 8.53, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,9Z,11R,14Z,18Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,12,14,16,18-octaene-3-carboxylate is sourced from PubChem (CID 42627289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).