tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate

C31H35BrN8O13 — CID 70928384

IUPACtetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate
SMILESCCOC(=O)[C@]12NC(=O)N3CN4C(=O)N5Cc6c(Br)ccc(OC)c6CN6C(=O)N(CN(C(=O)N1)[C@@]32C(=O)OCC)[C@@]4(C(=O)OCC)[C@]56C(=O)OCC
InChIInChI=1S/C31H35BrN8O13/c1-6-50-20(41)28-29(21(42)51-7-2)37(24(45)33-28)14-39-26(47)35-12-16-17(19(49-5)11-10-18(16)32)13-36-27(48)40(15-38(29)25(46)34-28)31(39,23(44)53-9-4)30(35,36)22(43)52-8-3/h10-11H,6-9,12-15H2,1-5H3,(H,33,45)(H,34,46)/t28-,29+,30+,31-/m0/s1
InChIKeyKEFLNYHFXROKMN-KQFVITFDSA-N
MW807.57 g/mol
LogP-0.04
Rot. Bonds9

About tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate

tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate (PubChem CID 70928384) has the molecular formula C31H35BrN8O13 and a molecular weight of 807.57 g/mol. Its IUPAC name is tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate
PubChem CID70928384
Molecular FormulaC31H35BrN8O13
Molecular Weight807.57 g/mol
Exact Mass806.15
IUPAC Nametetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate
SMILESCCOC(=O)[C@]12NC(=O)N3CN4C(=O)N5Cc6c(Br)ccc(OC)c6CN6C(=O)N(CN(C(=O)N1)[C@@]32C(=O)OCC)[C@@]4(C(=O)OCC)[C@]56C(=O)OCC
InChIInChI=1S/C31H35BrN8O13/c1-6-50-20(41)28-29(21(42)51-7-2)37(24(45)33-28)14-39-26(47)35-12-16-17(19(49-5)11-10-18(16)32)13-36-27(48)40(15-38(29)25(46)34-28)31(39,23(44)53-9-4)30(35,36)22(43)52-8-3/h10-11H,6-9,12-15H2,1-5H3,(H,33,45)(H,34,46)/t28-,29+,30+,31-/m0/s1
InChIKeyKEFLNYHFXROKMN-KQFVITFDSA-N
XLogP-0.04
TPSA226.21 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.57
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate?
The IUPAC name of tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate (CID 70928384) is tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate.
What is the SMILES notation for tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate?
The canonical SMILES for tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate is CCOC(=O)[C@]12NC(=O)N3CN4C(=O)N5Cc6c(Br)ccc(OC)c6CN6C(=O)N(CN(C(=O)N1)[C@@]32C(=O)OCC)[C@@]4(C(=O)OCC)[C@]56C(=O)OCC.
What is the InChIKey of tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate?
The InChIKey is KEFLNYHFXROKMN-KQFVITFDSA-N. The full InChI is InChI=1S/C31H35BrN8O13/c1-6-50-20(41)28-29(21(42)51-7-2)37(24(45)33-28)14-39-26(47)35-12-16-17(19(49-5)11-10-18(16)32)13-36-27(48)40(15-38(29)25(46)34-28)31(39,23(44)53-9-4)30(35,36)22(43)52-8-3/h10-11H,6-9,12-15H2,1-5H3,(H,33,45)(H,34,46)/t28-,29+,30+,31-/m0/s1.
What are the key properties of tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate?
tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate has a molecular weight of 807.57 g/mol, XLogP of -0.04, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate is sourced from PubChem (CID 70928384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).