(6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone

C33H40BrN3O7 — CID 146162767

IUPAC(6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone
SMILESC/C1=C\CCCC(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)c(Br)c2)C(=O)NC(C(=O)c2ccccc2)C(=O)O[C@@H](C)CC1
InChIInChI=1S/C33H40BrN3O7/c1-20-10-8-9-13-28(39)35-22(3)32(42)37(4)26(19-23-16-17-27(38)25(34)18-23)31(41)36-29(33(43)44-21(2)15-14-20)30(40)24-11-6-5-7-12-24/h5-7,10-12,16-18,21-22,26,29,38H,8-9,13-15,19H2,1-4H3,(H,35,39)(H,36,41)/b20-10+/t21-,22-,26+,29?/m0/s1
InChIKeyPFISZTVHMXNMTO-SAULHYAYSA-N
MW670.60 g/mol
LogP4.24
Rot. Bonds4

About (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone

(6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone (PubChem CID 146162767) has the molecular formula C33H40BrN3O7 and a molecular weight of 670.60 g/mol. Its IUPAC name is (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone.

Molecular Properties

Compound Name(6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone
PubChem CID146162767
Molecular FormulaC33H40BrN3O7
Molecular Weight670.60 g/mol
Exact Mass669.20
IUPAC Name(6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone
SMILESC/C1=C\CCCC(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)c(Br)c2)C(=O)NC(C(=O)c2ccccc2)C(=O)O[C@@H](C)CC1
InChIInChI=1S/C33H40BrN3O7/c1-20-10-8-9-13-28(39)35-22(3)32(42)37(4)26(19-23-16-17-27(38)25(34)18-23)31(41)36-29(33(43)44-21(2)15-14-20)30(40)24-11-6-5-7-12-24/h5-7,10-12,16-18,21-22,26,29,38H,8-9,13-15,19H2,1-4H3,(H,35,39)(H,36,41)/b20-10+/t21-,22-,26+,29?/m0/s1
InChIKeyPFISZTVHMXNMTO-SAULHYAYSA-N
XLogP4.24
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.60
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone with MolForge

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Related Compounds

6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone
CID 85202313
(3S,6R,9S,12S,16R,18S)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone
CID 10258764
7-[(3-bromo-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CID 3811434
(3S,6R,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
CID 163151387
(4R,7R,10S,15E)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
CID 118433948
6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
CID 163173048
(4R,7R,10S,15E)-4-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-7-(1H-indol-3-ylmethyl)-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
CID 131744088
(4R,7R,10S,13S,15E,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CID 25017464
4-(3-chloro-4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
CID 163062702
(1S,4S,7R,10R,13R,16S,17S)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
CID 135855128
3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-hydroxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid
CID 52944620
(4R,7R,10S,15E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-7-(1H-indol-3-ylmethyl)-8,10,15-trimethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
CID 131744086

Frequently Asked Questions

What is the IUPAC name of (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone?
The IUPAC name of (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone (CID 146162767) is (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone.
What is the SMILES notation for (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone?
The canonical SMILES for (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone is C/C1=C\CCCC(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)c(Br)c2)C(=O)NC(C(=O)c2ccccc2)C(=O)O[C@@H](C)CC1.
What is the InChIKey of (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone?
The InChIKey is PFISZTVHMXNMTO-SAULHYAYSA-N. The full InChI is InChI=1S/C33H40BrN3O7/c1-20-10-8-9-13-28(39)35-22(3)32(42)37(4)26(19-23-16-17-27(38)25(34)18-23)31(41)36-29(33(43)44-21(2)15-14-20)30(40)24-11-6-5-7-12-24/h5-7,10-12,16-18,21-22,26,29,38H,8-9,13-15,19H2,1-4H3,(H,35,39)(H,36,41)/b20-10+/t21-,22-,26+,29?/m0/s1.
What are the key properties of (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone?
(6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone has a molecular weight of 670.60 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,15E,19S)-3-benzoyl-6-[(3-bromo-4-hydroxyphenyl)methyl]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone is sourced from PubChem (CID 146162767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).