(3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone

C45H57N9O11 — CID 135746397

About (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone

(3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone (PubChem CID 135746397) has the molecular formula C45H57N9O11 and a molecular weight of 900.00 g/mol. Its IUPAC name is (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone.

Molecular Properties

• Compound Name: (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone
• PubChem CID: 135746397
• Molecular Formula: C45H57N9O11
• Molecular Weight: 900.00 g/mol
• Exact Mass: 899.42
• IUPAC Name: (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C45H57N9O11/c1-26(2)22-34-41(57)50-36(24-28-10-6-5-7-11-28)45(61)52-21-9-13-37(52)43(59)49-35(23-29-14-17-31(55)18-15-29)42(58)51-39(27(3)4)44(60)46-20-8-12-33(40(56)48-34)47-32-19-16-30(53(62)63)25-38(32)54(64)65/h5-7,10-11,14-19,25-27,33-37,39,47,55H,8-9,12-13,20-24H2,1-4H3,(H,46,60)(H,48,56)(H,49,59)(H,50,57)(H,51,58)/t33-,34+,35-,36+,37-,39-/m0/s1
• InChIKey: FSHYSQQSOQAUCF-FVOCUWDBSA-N
• XLogP: 3.02
• TPSA: 284.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.00
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone?

The IUPAC name of (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone (CID 135746397) is (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone.

What is the SMILES notation for (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone?

The canonical SMILES for (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone is CC(C)C[C@H]1NC(=O)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone?

The InChIKey is FSHYSQQSOQAUCF-FVOCUWDBSA-N. The full InChI is InChI=1S/C45H57N9O11/c1-26(2)22-34-41(57)50-36(24-28-10-6-5-7-11-28)45(61)52-21-9-13-37(52)43(59)49-35(23-29-14-17-31(55)18-15-29)42(58)51-39(27(3)4)44(60)46-20-8-12-33(40(56)48-34)47-32-19-16-30(53(62)63)25-38(32)54(64)65/h5-7,10-11,14-19,25-27,33-37,39,47,55H,8-9,12-13,20-24H2,1-4H3,(H,46,60)(H,48,56)(H,49,59)(H,50,57)(H,51,58)/t33-,34+,35-,36+,37-,39-/m0/s1.

What are the key properties of (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone?

(3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone has a molecular weight of 900.00 g/mol, XLogP of 3.02, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9S,15S,18S,21S)-3-benzyl-9-(2,4-dinitroanilino)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,14,17,20-hexone is sourced from PubChem (CID 135746397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).