(2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide

C46H60N6O9 — CID 53358246

IUPAC(2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide
SMILESCC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccccn2)C/C=C/C=C/C[C@H](C)[C@H]1O
InChIInChI=1S/C46H60N6O9/c1-29(2)41-44(58)48-37(28-33-17-13-18-34(54)27-33)45(59)52-26-14-19-36(51-52)46(60)61-38(30(3)16-12-22-40(55)49-39-21-10-11-25-47-39)20-9-7-6-8-15-31(4)42(56)35(43(57)50-41)24-23-32(5)53/h6-13,16-18,21-22,25,27,29,31,35-38,41-42,51,54,56H,14-15,19-20,23-24,26,28H2,1-5H3,(H,48,58)(H,50,57)(H,47,49,55)/b8-6+,9-7+,22-12+,30-16+/t31-,35+,36?,37-,38-,41-,42+/m0/s1
InChIKeyNKOPDSMFSYOBRF-QJWOREJYSA-N
MW841.02 g/mol
LogP4.39
Rot. Bonds10

About (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide

(2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide (PubChem CID 53358246) has the molecular formula C46H60N6O9 and a molecular weight of 841.02 g/mol. Its IUPAC name is (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide
PubChem CID53358246
Molecular FormulaC46H60N6O9
Molecular Weight841.02 g/mol
Exact Mass840.44
IUPAC Name(2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide
SMILESCC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccccn2)C/C=C/C=C/C[C@H](C)[C@H]1O
InChIInChI=1S/C46H60N6O9/c1-29(2)41-44(58)48-37(28-33-17-13-18-34(54)27-33)45(59)52-26-14-19-36(51-52)46(60)61-38(30(3)16-12-22-40(55)49-39-21-10-11-25-47-39)20-9-7-6-8-15-31(4)42(56)35(43(57)50-41)24-23-32(5)53/h6-13,16-18,21-22,25,27,29,31,35-38,41-42,51,54,56H,14-15,19-20,23-24,26,28H2,1-5H3,(H,48,58)(H,50,57)(H,47,49,55)/b8-6+,9-7+,22-12+,30-16+/t31-,35+,36?,37-,38-,41-,42+/m0/s1
InChIKeyNKOPDSMFSYOBRF-QJWOREJYSA-N
XLogP4.39
TPSA216.36 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 54.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide (CID 53358246) is (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide is CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccccn2)C/C=C/C=C/C[C@H](C)[C@H]1O.
What is the InChIKey of (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide?
The InChIKey is NKOPDSMFSYOBRF-QJWOREJYSA-N. The full InChI is InChI=1S/C46H60N6O9/c1-29(2)41-44(58)48-37(28-33-17-13-18-34(54)27-33)45(59)52-26-14-19-36(51-52)46(60)61-38(30(3)16-12-22-40(55)49-39-21-10-11-25-47-39)20-9-7-6-8-15-31(4)42(56)35(43(57)50-41)24-23-32(5)53/h6-13,16-18,21-22,25,27,29,31,35-38,41-42,51,54,56H,14-15,19-20,23-24,26,28H2,1-5H3,(H,48,58)(H,50,57)(H,47,49,55)/b8-6+,9-7+,22-12+,30-16+/t31-,35+,36?,37-,38-,41-,42+/m0/s1.
What are the key properties of (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide?
(2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide has a molecular weight of 841.02 g/mol, XLogP of 4.39, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(3S,6S,9R,10R,11S,13E,15E,18S)-10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-pyridin-2-ylhexa-2,4-dienamide is sourced from PubChem (CID 53358246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).