(4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

C36H44Br2N4O6 — CID 57409351

IUPAC(4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILESC/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)c(Br)c2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C36H44Br2N4O6/c1-19-13-20(2)15-22(4)48-32(44)18-29(24-11-12-31(43)27(37)16-24)41-35(46)30(17-26-25-9-7-8-10-28(25)40-33(26)38)42(6)36(47)23(5)39-34(45)21(3)14-19/h7-13,16,20-23,29-30,40,43H,14-15,17-18H2,1-6H3,(H,39,45)(H,41,46)/b19-13+/t20-,21-,22-,23-,29+,30+/m0/s1
InChIKeyLAIMZLKDQQEQSN-XHAFUQONSA-N
MW788.58 g/mol
LogP6.46
Rot. Bonds3

About (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

(4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (PubChem CID 57409351) has the molecular formula C36H44Br2N4O6 and a molecular weight of 788.58 g/mol. Its IUPAC name is (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.

Molecular Properties

Compound Name(4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
PubChem CID57409351
Molecular FormulaC36H44Br2N4O6
Molecular Weight788.58 g/mol
Exact Mass786.16
IUPAC Name(4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILESC/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)c(Br)c2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C36H44Br2N4O6/c1-19-13-20(2)15-22(4)48-32(44)18-29(24-11-12-31(43)27(37)16-24)41-35(46)30(17-26-25-9-7-8-10-28(25)40-33(26)38)42(6)36(47)23(5)39-34(45)21(3)14-19/h7-13,16,20-23,29-30,40,43H,14-15,17-18H2,1-6H3,(H,39,45)(H,41,46)/b19-13+/t20-,21-,22-,23-,29+,30+/m0/s1
InChIKeyLAIMZLKDQQEQSN-XHAFUQONSA-N
XLogP6.46
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.58
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The IUPAC name of (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (CID 57409351) is (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.
What is the SMILES notation for (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The canonical SMILES for (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone is C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)c(Br)c2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1.
What is the InChIKey of (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The InChIKey is LAIMZLKDQQEQSN-XHAFUQONSA-N. The full InChI is InChI=1S/C36H44Br2N4O6/c1-19-13-20(2)15-22(4)48-32(44)18-29(24-11-12-31(43)27(37)16-24)41-35(46)30(17-26-25-9-7-8-10-28(25)40-33(26)38)42(6)36(47)23(5)39-34(45)21(3)14-19/h7-13,16,20-23,29-30,40,43H,14-15,17-18H2,1-6H3,(H,39,45)(H,41,46)/b19-13+/t20-,21-,22-,23-,29+,30+/m0/s1.
What are the key properties of (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
(4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone has a molecular weight of 788.58 g/mol, XLogP of 6.46, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,10S,13S,15E,17R,19S)-4-(3-bromo-4-hydroxyphenyl)-7-[(2-bromo-1H-indol-3-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone is sourced from PubChem (CID 57409351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).