(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-pyridin-3-ylhexa-2,4-dienamide

C46H60N6O10 — CID 71596826

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-pyridin-3-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)Nc2cccnc2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C46H60N6O10/c1-28(2)41-44(59)49-37(26-32-14-10-16-34(54)25-32)45(60)52-24-12-17-36(51-52)46(61)62-39(29(3)13-9-20-40(56)48-33-15-11-23-47-27-33)19-8-6-7-18-38(55)31(5)42(57)35(43(58)50-41)22-21-30(4)53/h6-11,13-16,18,20,23,25,27-28,31,35-39,41-42,51,54-55,57H,12,17,19,21-22,24,26H2,1-5H3,(H,48,56)(H,49,59)(H,50,58)/b8-6+,18-7+,20-9+,29-13+/t31-,35+,36?,37-,38-,39-,41-,42+/m0/s1
InChIKeyBDENRQVRMVAHLC-VUCOXGOMSA-N
MW857.02 g/mol
LogP3.36
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-pyridin-3-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-pyridin-3-ylhexa-2,4-dienamide (PubChem CID 71596826) has the molecular formula C46H60N6O10 and a molecular weight of 857.02 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-pyridin-3-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-pyridin-3-ylhexa-2,4-dienamide
PubChem CID71596826
Molecular FormulaC46H60N6O10
Molecular Weight857.02 g/mol
Exact Mass856.44
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-pyridin-3-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)Nc2cccnc2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C46H60N6O10/c1-28(2)41-44(59)49-37(26-32-14-10-16-34(54)25-32)45(60)52-24-12-17-36(51-52)46(61)62-39(29(3)13-9-20-40(56)48-33-15-11-23-47-27-33)19-8-6-7-18-38(55)31(5)42(57)35(43(58)50-41)22-21-30(4)53/h6-11,13-16,18,20,23,25,27-28,31,35-39,41-42,51,54-55,57H,12,17,19,21-22,24,26H2,1-5H3,(H,48,56)(H,49,59)(H,50,58)/b8-6+,18-7+,20-9+,29-13+/t31-,35+,36?,37-,38-,39-,41-,42+/m0/s1
InChIKeyBDENRQVRMVAHLC-VUCOXGOMSA-N
XLogP3.36
TPSA236.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.02
LogP ≤ 53.36
H-Bond Donors ≤ 57
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-pyridin-3-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-pyridin-3-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-pyridin-3-ylhexa-2,4-dienamide (CID 71596826) 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-pyridin-3-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-pyridin-3-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-pyridin-3-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)Nc2cccnc2)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-pyridin-3-ylhexa-2,4-dienamide?
The InChIKey is BDENRQVRMVAHLC-VUCOXGOMSA-N. The full InChI is InChI=1S/C46H60N6O10/c1-28(2)41-44(59)49-37(26-32-14-10-16-34(54)25-32)45(60)52-24-12-17-36(51-52)46(61)62-39(29(3)13-9-20-40(56)48-33-15-11-23-47-27-33)19-8-6-7-18-38(55)31(5)42(57)35(43(58)50-41)22-21-30(4)53/h6-11,13-16,18,20,23,25,27-28,31,35-39,41-42,51,54-55,57H,12,17,19,21-22,24,26H2,1-5H3,(H,48,56)(H,49,59)(H,50,58)/b8-6+,18-7+,20-9+,29-13+/t31-,35+,36?,37-,38-,39-,41-,42+/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-pyridin-3-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-pyridin-3-ylhexa-2,4-dienamide has a molecular weight of 857.02 g/mol, XLogP of 3.36, 10 rotatable bonds, 7 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-pyridin-3-ylhexa-2,4-dienamide is sourced from PubChem (CID 71596826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).