(2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide

C47H62N6O10 — CID 71596825

IUPAC(2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-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)N(C)c2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C47H62N6O10/c1-29(2)42-45(60)49-37(28-33-16-13-17-34(55)27-33)46(61)53-26-14-18-36(51-53)47(62)63-39(30(3)15-12-22-41(57)52(6)40-21-10-11-25-48-40)20-9-7-8-19-38(56)32(5)43(58)35(44(59)50-42)24-23-31(4)54/h7-13,15-17,19,21-22,25,27,29,32,35-39,42-43,51,55-56,58H,14,18,20,23-24,26,28H2,1-6H3,(H,49,60)(H,50,59)/b9-7+,19-8+,22-12+,30-15+/t32-,35+,36?,37-,38-,39-,42-,43+/m0/s1
InChIKeyAXBBCHLUHVLBJW-WOOXZIBRSA-N
MW871.05 g/mol
LogP3.39
Rot. Bonds10

About (2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide

(2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide (PubChem CID 71596825) has the molecular formula C47H62N6O10 and a molecular weight of 871.05 g/mol. Its IUPAC name is (2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide
PubChem CID71596825
Molecular FormulaC47H62N6O10
Molecular Weight871.05 g/mol
Exact Mass870.45
IUPAC Name(2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-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)N(C)c2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C47H62N6O10/c1-29(2)42-45(60)49-37(28-33-16-13-17-34(55)27-33)46(61)53-26-14-18-36(51-53)47(62)63-39(30(3)15-12-22-41(57)52(6)40-21-10-11-25-48-40)20-9-7-8-19-38(56)32(5)43(58)35(44(59)50-42)24-23-31(4)54/h7-13,15-17,19,21-22,25,27,29,32,35-39,42-43,51,55-56,58H,14,18,20,23-24,26,28H2,1-6H3,(H,49,60)(H,50,59)/b9-7+,19-8+,22-12+,30-15+/t32-,35+,36?,37-,38-,39-,42-,43+/m0/s1
InChIKeyAXBBCHLUHVLBJW-WOOXZIBRSA-N
XLogP3.39
TPSA227.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.05
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-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,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide (CID 71596825) is (2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-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)N(C)c2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O.
What is the InChIKey of (2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide?
The InChIKey is AXBBCHLUHVLBJW-WOOXZIBRSA-N. The full InChI is InChI=1S/C47H62N6O10/c1-29(2)42-45(60)49-37(28-33-16-13-17-34(55)27-33)46(61)53-26-14-18-36(51-53)47(62)63-39(30(3)15-12-22-41(57)52(6)40-21-10-11-25-48-40)20-9-7-8-19-38(56)32(5)43(58)35(44(59)50-42)24-23-31(4)54/h7-13,15-17,19,21-22,25,27,29,32,35-39,42-43,51,55-56,58H,14,18,20,23-24,26,28H2,1-6H3,(H,49,60)(H,50,59)/b9-7+,19-8+,22-12+,30-15+/t32-,35+,36?,37-,38-,39-,42-,43+/m0/s1.
What are the key properties of (2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide?
(2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide has a molecular weight of 871.05 g/mol, XLogP of 3.39, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-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-methyl-N-pyridin-2-ylhexa-2,4-dienamide is sourced from PubChem (CID 71596825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).