3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid

C35H38N4O6 — CID 135926568

IUPAC3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(=C(C)O)c4C)[C@@H](C)[C@@H]3CCC(=O)O
InChIInChI=1S/C35H38N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h11-15,19-20,37,39-40H,8-10H2,1-7H3,(H,41,42)/b22-11-,25-12-,26-13-,28-18?/t14-,15+,19-,20+/m1/s1
InChIKeyWJNKVSSYXFLTGZ-CNIWRWPCSA-N
MW610.71 g/mol
LogP5.19
Rot. Bonds5

About 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid

3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid (PubChem CID 135926568) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid.

Molecular Properties

Compound Name3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
PubChem CID135926568
Molecular FormulaC35H38N4O6
Molecular Weight610.71 g/mol
Exact Mass610.28
IUPAC Name3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(=C(C)O)c4C)[C@@H](C)[C@@H]3CCC(=O)O
InChIInChI=1S/C35H38N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h11-15,19-20,37,39-40H,8-10H2,1-7H3,(H,41,42)/b22-11-,25-12-,26-13-,28-18?/t14-,15+,19-,20+/m1/s1
InChIKeyWJNKVSSYXFLTGZ-CNIWRWPCSA-N
XLogP5.19
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid?
The IUPAC name of 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid (CID 135926568) is 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid.
What is the SMILES notation for 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid?
The canonical SMILES for 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid is CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(=C(C)O)c4C)[C@@H](C)[C@@H]3CCC(=O)O.
What is the InChIKey of 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid?
The InChIKey is WJNKVSSYXFLTGZ-CNIWRWPCSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h11-15,19-20,37,39-40H,8-10H2,1-7H3,(H,41,42)/b22-11-,25-12-,26-13-,28-18?/t14-,15+,19-,20+/m1/s1.
What are the key properties of 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid?
3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid has a molecular weight of 610.71 g/mol, XLogP of 5.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid is sourced from PubChem (CID 135926568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).