(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide

C51H44Br6N6O12 — CID 71524406

IUPAC(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIInChI=1S/C51H44Br6N6O12/c52-33-15-25(1-4-42(33)64)7-10-58-49(69)39(61-72)21-28-13-31(46(66)36(55)18-28)32-14-29(19-37(56)47(32)67)22-40(62-73)50(70)60-12-9-27-3-6-44(35(54)17-27)75-45-24-30(20-38(57)48(45)68)23-41(63-74)51(71)59-11-8-26-2-5-43(65)34(53)16-26/h1-6,13-20,24,64-68,72-74H,7-12,21-23H2,(H,58,69)(H,59,71)(H,60,70)/b61-39+,62-40+,63-41+
InChIKeyVRWFLNVDDMVVDA-OFMCOEKFSA-N
MW1412.37 g/mol
LogP10.44
Rot. Bonds21

About (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide

(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide (PubChem CID 71524406) has the molecular formula C51H44Br6N6O12 and a molecular weight of 1412.37 g/mol. Its IUPAC name is (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
PubChem CID71524406
Molecular FormulaC51H44Br6N6O12
Molecular Weight1412.37 g/mol
Exact Mass1405.81
IUPAC Name(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIInChI=1S/C51H44Br6N6O12/c52-33-15-25(1-4-42(33)64)7-10-58-49(69)39(61-72)21-28-13-31(46(66)36(55)18-28)32-14-29(19-37(56)47(32)67)22-40(62-73)50(70)60-12-9-27-3-6-44(35(54)17-27)75-45-24-30(20-38(57)48(45)68)23-41(63-74)51(71)59-11-8-26-2-5-43(65)34(53)16-26/h1-6,13-20,24,64-68,72-74H,7-12,21-23H2,(H,58,69)(H,59,71)(H,60,70)/b61-39+,62-40+,63-41+
InChIKeyVRWFLNVDDMVVDA-OFMCOEKFSA-N
XLogP10.44
TPSA295.45 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001412.37
LogP ≤ 510.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide with MolForge

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Related Compounds

Bastadin 19
CID 6413514
CID 9577239
CID 9577239
Bastadin 6
CID 9833337
Bastadin 4
CID 10328662
Bastadin 7
CID 10396070
(2Z)-3-[3-bromo-5-[3-bromo-5-[(2Z)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 15282555
Bastadin 14
CID 10260430
Bastadin 12
CID 44575628
(12E,25E,28E)-16,21,32,36-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaene-11,26-dione
CID 9832863
Bastadin 13
CID 23426999
5,16,21,32-Tetrabromo-4,20,29-trihydroxy-2,18-dioxa-10,27-diazapentacyclo(28.2.2.2(14,17).1(3,7).1(19,23))octatriaconta-3,5,7(38),14,16,19,21,23(35),30,32,33,36-dodecaene-11,12,25,26-tetrone 12,25-dioxime
CID 9589366
Bastadin 16
CID 15965448

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide (CID 71524406) is (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide is O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O.
What is the InChIKey of (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide?
The InChIKey is VRWFLNVDDMVVDA-OFMCOEKFSA-N. The full InChI is InChI=1S/C51H44Br6N6O12/c52-33-15-25(1-4-42(33)64)7-10-58-49(69)39(61-72)21-28-13-31(46(66)36(55)18-28)32-14-29(19-37(56)47(32)67)22-40(62-73)50(70)60-12-9-27-3-6-44(35(54)17-27)75-45-24-30(20-38(57)48(45)68)23-41(63-74)51(71)59-11-8-26-2-5-43(65)34(53)16-26/h1-6,13-20,24,64-68,72-74H,7-12,21-23H2,(H,58,69)(H,59,71)(H,60,70)/b61-39+,62-40+,63-41+.
What are the key properties of (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide?
(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide has a molecular weight of 1412.37 g/mol, XLogP of 10.44, 21 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 71524406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).