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

C35H43BrN4O6 — CID 25180964

IUPAC(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-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)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C35H43BrN4O6/c1-19-14-20(2)16-22(4)46-31(42)18-29(24-10-12-25(41)13-11-24)39-35(45)30(40-34(44)23(5)37-33(43)21(3)15-19)17-27-26-8-6-7-9-28(26)38-32(27)36/h6-14,20-23,29-30,38,41H,15-18H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/b19-14+/t20-,21-,22-,23-,29+,30+/m0/s1
InChIKeyMCCCWOHEVPWUGJ-PKWVKXEBSA-N
MW695.66 g/mol
LogP5.36
Rot. Bonds3

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

(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (PubChem CID 25180964) has the molecular formula C35H43BrN4O6 and a molecular weight of 695.66 g/mol. Its IUPAC name is (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.

Molecular Properties

Compound Name(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
PubChem CID25180964
Molecular FormulaC35H43BrN4O6
Molecular Weight695.66 g/mol
Exact Mass694.24
IUPAC Name(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-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)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C35H43BrN4O6/c1-19-14-20(2)16-22(4)46-31(42)18-29(24-10-12-25(41)13-11-24)39-35(45)30(40-34(44)23(5)37-33(43)21(3)15-19)17-27-26-8-6-7-9-28(26)38-32(27)36/h6-14,20-23,29-30,38,41H,15-18H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/b19-14+/t20-,21-,22-,23-,29+,30+/m0/s1
InChIKeyMCCCWOHEVPWUGJ-PKWVKXEBSA-N
XLogP5.36
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.66
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-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,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The IUPAC name of (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (CID 25180964) is (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.
What is the SMILES notation for (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The canonical SMILES for (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-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)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](C)C1.
What is the InChIKey of (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The InChIKey is MCCCWOHEVPWUGJ-PKWVKXEBSA-N. The full InChI is InChI=1S/C35H43BrN4O6/c1-19-14-20(2)16-22(4)46-31(42)18-29(24-10-12-25(41)13-11-24)39-35(45)30(40-34(44)23(5)37-33(43)21(3)15-19)17-27-26-8-6-7-9-28(26)38-32(27)36/h6-14,20-23,29-30,38,41H,15-18H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/b19-14+/t20-,21-,22-,23-,29+,30+/m0/s1.
What are the key properties of (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone has a molecular weight of 695.66 g/mol, XLogP of 5.36, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone is sourced from PubChem (CID 25180964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).