(12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione

C34H27Br5N4O9 — CID 172937621

IUPAC(12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione
SMILESO=C1NC[C@@H](O)c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)CC1=NO
InChIInChI=1S/C34H27Br5N4O9/c35-19-13-18-1-2-27(19)51-28-11-15(5-20(36)30(28)45)3-4-40-33(47)24(42-49)9-16-7-22(38)32(23(39)8-16)52-29-12-17(6-21(37)31(29)46)10-25(43-50)34(48)41-14-26(18)44/h1-2,5-8,11-13,26,44-46,49-50H,3-4,9-10,14H2,(H,40,47)(H,41,48)/b42-24+,43-25?/t26-/m1/s1
InChIKeyXRCOVLHHCDFIHF-BJROWRAMSA-N
MW1035.13 g/mol
LogP7.76
Rot. Bonds

About (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione

(12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione (PubChem CID 172937621) has the molecular formula C34H27Br5N4O9 and a molecular weight of 1035.13 g/mol. Its IUPAC name is (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione.

Molecular Properties

Compound Name(12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione
PubChem CID172937621
Molecular FormulaC34H27Br5N4O9
Molecular Weight1035.13 g/mol
Exact Mass1029.77
IUPAC Name(12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione
SMILESO=C1NC[C@@H](O)c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)CC1=NO
InChIInChI=1S/C34H27Br5N4O9/c35-19-13-18-1-2-27(19)51-28-11-15(5-20(36)30(28)45)3-4-40-33(47)24(42-49)9-16-7-22(38)32(23(39)8-16)52-29-12-17(6-21(37)31(29)46)10-25(43-50)34(48)41-14-26(18)44/h1-2,5-8,11-13,26,44-46,49-50H,3-4,9-10,14H2,(H,40,47)(H,41,48)/b42-24+,43-25?/t26-/m1/s1
InChIKeyXRCOVLHHCDFIHF-BJROWRAMSA-N
XLogP7.76
TPSA202.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001035.13
LogP ≤ 57.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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 (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione?
The IUPAC name of (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione (CID 172937621) is (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione.
What is the SMILES notation for (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione?
The canonical SMILES for (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione is O=C1NC[C@@H](O)c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)CC1=NO.
What is the InChIKey of (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione?
The InChIKey is XRCOVLHHCDFIHF-BJROWRAMSA-N. The full InChI is InChI=1S/C34H27Br5N4O9/c35-19-13-18-1-2-27(19)51-28-11-15(5-20(36)30(28)45)3-4-40-33(47)24(42-49)9-16-7-22(38)32(23(39)8-16)52-29-12-17(6-21(37)31(29)46)10-25(43-50)34(48)41-14-26(18)44/h1-2,5-8,11-13,26,44-46,49-50H,3-4,9-10,14H2,(H,40,47)(H,41,48)/b42-24+,43-25?/t26-/m1/s1.
What are the key properties of (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione?
(12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione has a molecular weight of 1035.13 g/mol, XLogP of 7.76, 0 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,29S)-5,16,21,32,36-pentabromo-4,20,29-trihydroxy-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),30,33,36-dodecaene-11,26-dione is sourced from PubChem (CID 172937621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).