2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate

C32H30N2O5 — CID 153285004

About 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate

2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate (PubChem CID 153285004) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate.

Molecular Properties

• Compound Name: 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate
• PubChem CID: 153285004
• Molecular Formula: C32H30N2O5
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate
• SMILES: O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2C[C@H](O)CN5CCC1)C[C@@H](O)C[N+]=4CCC3
• InChI: InChI=1S/C32H30N2O5/c35-19-13-25-28-17(5-3-9-33(28)15-19)11-23-27(21-7-1-2-8-22(21)32(37)38)24-12-18-6-4-10-34-16-20(36)14-26(29(18)34)31(24)39-30(23)25/h1-2,7-8,11-12,19-20,35-36H,3-6,9-10,13-16H2/t19-,20+
• InChIKey: CPGKDVUVPKCNSY-BGYRXZFFSA-N
• XLogP: 0.43
• TPSA: 96.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate?

The IUPAC name of 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate (CID 153285004) is 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate.

What is the SMILES notation for 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate?

The canonical SMILES for 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate is O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2C[C@H](O)CN5CCC1)C[C@@H](O)C[N+]=4CCC3.

What is the InChIKey of 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate?

The InChIKey is CPGKDVUVPKCNSY-BGYRXZFFSA-N. The full InChI is InChI=1S/C32H30N2O5/c35-19-13-25-28-17(5-3-9-33(28)15-19)11-23-27(21-7-1-2-8-22(21)32(37)38)24-12-18-6-4-10-34-16-20(36)14-26(29(18)34)31(24)39-30(23)25/h1-2,7-8,11-12,19-20,35-36H,3-6,9-10,13-16H2/t19-,20+.

What are the key properties of 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate?

2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate has a molecular weight of 522.60 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate is sourced from PubChem (CID 153285004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).