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

C36H45BrN4O7 — CID 25017463

IUPAC(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILESC[C@@H]1NC(=O)[C@@H](C)C/C(CO)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O
InChIInChI=1S/C36H45BrN4O7/c1-20-14-22(3)48-32(44)18-30(25-10-12-26(43)13-11-25)40-35(46)31(17-28-27-8-6-7-9-29(27)39-33(28)37)41(5)36(47)23(4)38-34(45)21(2)16-24(15-20)19-42/h6-13,15,20-23,30-31,39,42-43H,14,16-19H2,1-5H3,(H,38,45)(H,40,46)/b24-15-/t20-,21+,22+,23+,30-,31-/m1/s1
InChIKeyNNVOUTYROAINIX-UJGTXQDTSA-N
MW725.68 g/mol
LogP4.67
Rot. Bonds4

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

(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (PubChem CID 25017463) has the molecular formula C36H45BrN4O7 and a molecular weight of 725.68 g/mol. Its IUPAC name is (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.

Molecular Properties

Compound Name(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
PubChem CID25017463
Molecular FormulaC36H45BrN4O7
Molecular Weight725.68 g/mol
Exact Mass724.25
IUPAC Name(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILESC[C@@H]1NC(=O)[C@@H](C)C/C(CO)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O
InChIInChI=1S/C36H45BrN4O7/c1-20-14-22(3)48-32(44)18-30(25-10-12-26(43)13-11-25)40-35(46)31(17-28-27-8-6-7-9-29(27)39-33(28)37)41(5)36(47)23(4)38-34(45)21(2)16-24(15-20)19-42/h6-13,15,20-23,30-31,39,42-43H,14,16-19H2,1-5H3,(H,38,45)(H,40,46)/b24-15-/t20-,21+,22+,23+,30-,31-/m1/s1
InChIKeyNNVOUTYROAINIX-UJGTXQDTSA-N
XLogP4.67
TPSA161.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.68
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-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,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The IUPAC name of (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (CID 25017463) is (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.
What is the SMILES notation for (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The canonical SMILES for (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone is C[C@@H]1NC(=O)[C@@H](C)C/C(CO)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O.
What is the InChIKey of (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The InChIKey is NNVOUTYROAINIX-UJGTXQDTSA-N. The full InChI is InChI=1S/C36H45BrN4O7/c1-20-14-22(3)48-32(44)18-30(25-10-12-26(43)13-11-25)40-35(46)31(17-28-27-8-6-7-9-29(27)39-33(28)37)41(5)36(47)23(4)38-34(45)21(2)16-24(15-20)19-42/h6-13,15,20-23,30-31,39,42-43H,14,16-19H2,1-5H3,(H,38,45)(H,40,46)/b24-15-/t20-,21+,22+,23+,30-,31-/m1/s1.
What are the key properties of (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone has a molecular weight of 725.68 g/mol, XLogP of 4.67, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone is sourced from PubChem (CID 25017463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).