methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

C36H42N6O5 — CID 129154057

IUPACmethyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
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]3CCCC(=O)NN
InChIInChI=1S/C36H42N6O5/c1-8-20-15(2)22-14-27-29(19(6)43)17(4)24(39-27)12-23-16(3)21(10-9-11-28(44)42-37)33(40-23)31-32(36(46)47-7)35(45)30-18(5)25(41-34(30)31)13-26(20)38-22/h12-16,20-21,32,39,41H,8-11,37H2,1-7H3,(H,42,44)/b22-14-,23-12-,24-12-,25-13-,26-13-,27-14-,33-31-/t15-,16+,20-,21+,32?/m1/s1
InChIKeyWHRIQBBRWJDKPP-NWODYYCQSA-N
MW638.77 g/mol
LogP5.93
Rot. Bonds7

About methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (PubChem CID 129154057) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
PubChem CID129154057
Molecular FormulaC36H42N6O5
Molecular Weight638.77 g/mol
Exact Mass638.32
IUPAC Namemethyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
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]3CCCC(=O)NN
InChIInChI=1S/C36H42N6O5/c1-8-20-15(2)22-14-27-29(19(6)43)17(4)24(39-27)12-23-16(3)21(10-9-11-28(44)42-37)33(40-23)31-32(36(46)47-7)35(45)30-18(5)25(41-34(30)31)13-26(20)38-22/h12-16,20-21,32,39,41H,8-11,37H2,1-7H3,(H,42,44)/b22-14-,23-12-,24-12-,25-13-,26-13-,27-14-,33-31-/t15-,16+,20-,21+,32?/m1/s1
InChIKeyWHRIQBBRWJDKPP-NWODYYCQSA-N
XLogP5.93
TPSA172.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
The IUPAC name of methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (CID 129154057) is methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.
What is the SMILES notation for methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
The canonical SMILES for methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate 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]3CCCC(=O)NN.
What is the InChIKey of methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
The InChIKey is WHRIQBBRWJDKPP-NWODYYCQSA-N. The full InChI is InChI=1S/C36H42N6O5/c1-8-20-15(2)22-14-27-29(19(6)43)17(4)24(39-27)12-23-16(3)21(10-9-11-28(44)42-37)33(40-23)31-32(36(46)47-7)35(45)30-18(5)25(41-34(30)31)13-26(20)38-22/h12-16,20-21,32,39,41H,8-11,37H2,1-7H3,(H,42,44)/b22-14-,23-12-,24-12-,25-13-,26-13-,27-14-,33-31-/t15-,16+,20-,21+,32?/m1/s1.
What are the key properties of methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 5.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 129154057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).