1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate

C32H31N3O5 — CID 90728619

About 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate

1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate (PubChem CID 90728619) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate.

Molecular Properties

• Compound Name: 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate
• PubChem CID: 90728619
• Molecular Formula: C32H31N3O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate
• SMILES: CCCCCC(OC=O)C1(O)CC2O[C@@]1(C)n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31
• InChI: InChI=1S/C32H31N3O5/c1-3-4-5-14-23(39-17-36)32(38)15-24-34-21-12-8-6-10-18(21)26-27-20(16-33-30(27)37)25-19-11-7-9-13-22(19)35(29(25)28(26)34)31(32,2)40-24/h6-13,16-17,23-24,33,37-38H,3-5,14-15H2,1-2H3/t23?,24?,31-,32?/m1/s1
• InChIKey: VNLNBLJFHSMXHJ-QLJKGHKJSA-N
• XLogP: 6.55
• TPSA: 101.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate?

The IUPAC name of 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate (CID 90728619) is 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate.

What is the SMILES notation for 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate?

The canonical SMILES for 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate is CCCCCC(OC=O)C1(O)CC2O[C@@]1(C)n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31.

What is the InChIKey of 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate?

The InChIKey is VNLNBLJFHSMXHJ-QLJKGHKJSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-3-4-5-14-23(39-17-36)32(38)15-24-34-21-12-8-6-10-18(21)26-27-20(16-33-30(27)37)25-19-11-7-9-13-22(19)35(29(25)28(26)34)31(32,2)40-24/h6-13,16-17,23-24,33,37-38H,3-5,14-15H2,1-2H3/t23?,24?,31-,32?/m1/s1.

What are the key properties of 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate?

1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate has a molecular weight of 537.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate is sourced from PubChem (CID 90728619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).