(2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone

C54H75N9O12 — CID 155545940

IUPAC(2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone
SMILESC/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@H](C)[C@@H]2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIInChI=1S/C54H75N9O12/c1-12-13-17-36-46(65)58-38(26-34-27-61(54(8,9)45-28-75-45)39-18-15-14-16-35(34)39)52(71)59(10)41(21-29(2)3)48(67)57-37(24-33-19-20-44(64)40(25-33)63(73)74)47(66)55-32(7)51(70)60(11)43-23-31(6)50(69)62(53(43)72)42(22-30(4)5)49(68)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64,69H,17,21-24,26,28H2,1-11H3,(H,55,66)(H,56,68)(H,57,67)(H,58,65)/b13-12+/t31-,32-,36-,37-,38-,41-,42-,43-,45+,50-/m0/s1
InChIKeyJSZUQPCUWLSQDN-JMSZFDLWSA-N
MW1042.24 g/mol
LogP3.41
Rot. Bonds13

About (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone

(2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone (PubChem CID 155545940) has the molecular formula C54H75N9O12 and a molecular weight of 1042.24 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone.

Molecular Properties

Compound Name(2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone
PubChem CID155545940
Molecular FormulaC54H75N9O12
Molecular Weight1042.24 g/mol
Exact Mass1041.55
IUPAC Name(2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone
SMILESC/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@H](C)[C@@H]2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIInChI=1S/C54H75N9O12/c1-12-13-17-36-46(65)58-38(26-34-27-61(54(8,9)45-28-75-45)39-18-15-14-16-35(34)39)52(71)59(10)41(21-29(2)3)48(67)57-37(24-33-19-20-44(64)40(25-33)63(73)74)47(66)55-32(7)51(70)60(11)43-23-31(6)50(69)62(53(43)72)42(22-30(4)5)49(68)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64,69H,17,21-24,26,28H2,1-11H3,(H,55,66)(H,56,68)(H,57,67)(H,58,65)/b13-12+/t31-,32-,36-,37-,38-,41-,42-,43-,45+,50-/m0/s1
InChIKeyJSZUQPCUWLSQDN-JMSZFDLWSA-N
XLogP3.41
TPSA278.39 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.24
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone?
The IUPAC name of (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone (CID 155545940) is (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone.
What is the SMILES notation for (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone?
The canonical SMILES for (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone is C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@H](C)[C@@H]2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O.
What is the InChIKey of (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone?
The InChIKey is JSZUQPCUWLSQDN-JMSZFDLWSA-N. The full InChI is InChI=1S/C54H75N9O12/c1-12-13-17-36-46(65)58-38(26-34-27-61(54(8,9)45-28-75-45)39-18-15-14-16-35(34)39)52(71)59(10)41(21-29(2)3)48(67)57-37(24-33-19-20-44(64)40(25-33)63(73)74)47(66)55-32(7)51(70)60(11)43-23-31(6)50(69)62(53(43)72)42(22-30(4)5)49(68)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64,69H,17,21-24,26,28H2,1-11H3,(H,55,66)(H,56,68)(H,57,67)(H,58,65)/b13-12+/t31-,32-,36-,37-,38-,41-,42-,43-,45+,50-/m0/s1.
What are the key properties of (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone?
(2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone has a molecular weight of 1042.24 g/mol, XLogP of 3.41, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone is sourced from PubChem (CID 155545940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).