(17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one

C34H31BrN2O3 — CID 88543569

IUPAC(17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one
SMILESC[C@@]1(O)C[C@@]2(Cc3ccccc3)c3cc4c(cc3CC[C@@H]2C[C@@]1(O)c1ccccc1)c(=O)[nH]c1ccc(Br)nc14
InChIInChI=1S/C34H31BrN2O3/c1-32(39)20-33(18-21-8-4-2-5-9-21)24(19-34(32,40)23-10-6-3-7-11-23)13-12-22-16-26-25(17-27(22)33)30-28(36-31(26)38)14-15-29(35)37-30/h2-11,14-17,24,39-40H,12-13,18-20H2,1H3,(H,36,38)/t24-,32-,33-,34-/m1/s1
InChIKeyMKQCKYPFNUJSCJ-PRSAOHRXSA-N
MW595.54 g/mol
LogP6.31
Rot. Bonds3

About (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one

(17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one (PubChem CID 88543569) has the molecular formula C34H31BrN2O3 and a molecular weight of 595.54 g/mol. Its IUPAC name is (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one.

Molecular Properties

Compound Name(17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one
PubChem CID88543569
Molecular FormulaC34H31BrN2O3
Molecular Weight595.54 g/mol
Exact Mass594.15
IUPAC Name(17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one
SMILESC[C@@]1(O)C[C@@]2(Cc3ccccc3)c3cc4c(cc3CC[C@@H]2C[C@@]1(O)c1ccccc1)c(=O)[nH]c1ccc(Br)nc14
InChIInChI=1S/C34H31BrN2O3/c1-32(39)20-33(18-21-8-4-2-5-9-21)24(19-34(32,40)23-10-6-3-7-11-23)13-12-22-16-26-25(17-27(22)33)30-28(36-31(26)38)14-15-29(35)37-30/h2-11,14-17,24,39-40H,12-13,18-20H2,1H3,(H,36,38)/t24-,32-,33-,34-/m1/s1
InChIKeyMKQCKYPFNUJSCJ-PRSAOHRXSA-N
XLogP6.31
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one?
The IUPAC name of (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one (CID 88543569) is (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one.
What is the SMILES notation for (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one?
The canonical SMILES for (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one is C[C@@]1(O)C[C@@]2(Cc3ccccc3)c3cc4c(cc3CC[C@@H]2C[C@@]1(O)c1ccccc1)c(=O)[nH]c1ccc(Br)nc14.
What is the InChIKey of (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one?
The InChIKey is MKQCKYPFNUJSCJ-PRSAOHRXSA-N. The full InChI is InChI=1S/C34H31BrN2O3/c1-32(39)20-33(18-21-8-4-2-5-9-21)24(19-34(32,40)23-10-6-3-7-11-23)13-12-22-16-26-25(17-27(22)33)30-28(36-31(26)38)14-15-29(35)37-30/h2-11,14-17,24,39-40H,12-13,18-20H2,1H3,(H,36,38)/t24-,32-,33-,34-/m1/s1.
What are the key properties of (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one?
(17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one has a molecular weight of 595.54 g/mol, XLogP of 6.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,19R,20R,22R)-22-benzyl-6-bromo-19,20-dihydroxy-20-methyl-19-phenyl-5,10-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13-hexaen-11-one is sourced from PubChem (CID 88543569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).