2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate

C36H43N3O8 — CID 102593747

IUPAC2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate
SMILESC[C@]12CCC[C@]3(CN(CCOC(=O)c4ccc([N+](=O)[O-])cc4)C1)[C@@H]2CC[C@@]12C[C@@H](CC[C@H]13)[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C36H43N3O8/c1-34-14-2-15-36(23-37(22-34)17-18-46-32(40)24-3-8-28(9-4-24)38(42)43)30(34)13-16-35-19-26(7-12-31(35)36)27(20-35)21-47-33(41)25-5-10-29(11-6-25)39(44)45/h3-6,8-11,26-27,30-31H,2,7,12-23H2,1H3/t26-,27+,30-,31-,34+,35+,36+/m1/s1
InChIKeyNTTVJELKUWFMIZ-HPYHUSKDSA-N
MW645.75 g/mol
LogP6.84
Rot. Bonds9

About 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate

2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate (PubChem CID 102593747) has the molecular formula C36H43N3O8 and a molecular weight of 645.75 g/mol. Its IUPAC name is 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate
PubChem CID102593747
Molecular FormulaC36H43N3O8
Molecular Weight645.75 g/mol
Exact Mass645.31
IUPAC Name2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate
SMILESC[C@]12CCC[C@]3(CN(CCOC(=O)c4ccc([N+](=O)[O-])cc4)C1)[C@@H]2CC[C@@]12C[C@@H](CC[C@H]13)[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C36H43N3O8/c1-34-14-2-15-36(23-37(22-34)17-18-46-32(40)24-3-8-28(9-4-24)38(42)43)30(34)13-16-35-19-26(7-12-31(35)36)27(20-35)21-47-33(41)25-5-10-29(11-6-25)39(44)45/h3-6,8-11,26-27,30-31H,2,7,12-23H2,1H3/t26-,27+,30-,31-,34+,35+,36+/m1/s1
InChIKeyNTTVJELKUWFMIZ-HPYHUSKDSA-N
XLogP6.84
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate (CID 102593747) is 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate is C[C@]12CCC[C@]3(CN(CCOC(=O)c4ccc([N+](=O)[O-])cc4)C1)[C@@H]2CC[C@@]12C[C@@H](CC[C@H]13)[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate?
The InChIKey is NTTVJELKUWFMIZ-HPYHUSKDSA-N. The full InChI is InChI=1S/C36H43N3O8/c1-34-14-2-15-36(23-37(22-34)17-18-46-32(40)24-3-8-28(9-4-24)38(42)43)30(34)13-16-35-19-26(7-12-31(35)36)27(20-35)21-47-33(41)25-5-10-29(11-6-25)39(44)45/h3-6,8-11,26-27,30-31H,2,7,12-23H2,1H3/t26-,27+,30-,31-,34+,35+,36+/m1/s1.
What are the key properties of 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate?
2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate has a molecular weight of 645.75 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 102593747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).