[2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate

C32H47NO4 — CID 143881331

About [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate

[2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate (PubChem CID 143881331) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate.

Molecular Properties

• Compound Name: [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate
• PubChem CID: 143881331
• Molecular Formula: C32H47NO4
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.35
• IUPAC Name: [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate
• SMILES: C=C(CC)C1Oc2c(OC(=O)CCCCCCCCC)ccc3c2C12CCN(CC1CC1)C(C3)C2(C)O
• InChI: InChI=1S/C32H47NO4/c1-5-7-8-9-10-11-12-13-27(34)36-25-17-16-24-20-26-31(4,35)32(18-19-33(26)21-23-14-15-23)28(24)29(25)37-30(32)22(3)6-2/h16-17,23,26,30,35H,3,5-15,18-21H2,1-2,4H3
• InChIKey: WDIGDYUZFHMXBO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate?

The IUPAC name of [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate (CID 143881331) is [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate.

What is the SMILES notation for [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate?

The canonical SMILES for [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate is C=C(CC)C1Oc2c(OC(=O)CCCCCCCCC)ccc3c2C12CCN(CC1CC1)C(C3)C2(C)O.

What is the InChIKey of [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate?

The InChIKey is WDIGDYUZFHMXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO4/c1-5-7-8-9-10-11-12-13-27(34)36-25-17-16-24-20-26-31(4,35)32(18-19-33(26)21-23-14-15-23)28(24)29(25)37-30(32)22(3)6-2/h16-17,23,26,30,35H,3,5-15,18-21H2,1-2,4H3.

What are the key properties of [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate?

[2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate has a molecular weight of 509.73 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate is sourced from PubChem (CID 143881331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).