[(1S,2S,15S)-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] icosanoate

C42H67NO4 — CID 139572614

About [(1S,2S,15S)-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] icosanoate

[(1S,2S,15S)-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] icosanoate (PubChem CID 139572614) has the molecular formula C42H67NO4 and a molecular weight of 650.00 g/mol. Its IUPAC name is [(1S,2S,15S)-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] icosanoate.

Molecular Properties

• Compound Name: [(1S,2S,15S)-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] icosanoate
• PubChem CID: 139572614
• Molecular Formula: C42H67NO4
• Molecular Weight: 650.00 g/mol
• Exact Mass: 649.51
• IUPAC Name: [(1S,2S,15S)-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] icosanoate
• SMILES: C=C(CC)[C@@H]1Oc2c(OC(=O)CCCCCCCCCCCCCCCCCCC)ccc3c2[C@@]12CCN(CC1CC1)C(C3)[C@@]2(C)O
• InChI: InChI=1S/C42H67NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37(44)46-35-27-26-34-30-36-41(4,45)42(28-29-43(36)31-33-24-25-33)38(34)39(35)47-40(42)32(3)6-2/h26-27,33,36,40,45H,3,5-25,28-31H2,1-2,4H3/t36?,40-,41+,42-/m0/s1
• InChIKey: MRKATTXBMFDCQW-WAQPUFDKSA-N
• XLogP: 10.39
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.00
LogP ≤ 5	10.39
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 [(1S,2S,15S)-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] icosanoate?

The IUPAC name of [(1S,2S,15S)-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] icosanoate (CID 139572614) is [(1S,2S,15S)-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] icosanoate.

What is the SMILES notation for [(1S,2S,15S)-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] icosanoate?

The canonical SMILES for [(1S,2S,15S)-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] icosanoate is C=C(CC)[C@@H]1Oc2c(OC(=O)CCCCCCCCCCCCCCCCCCC)ccc3c2[C@@]12CCN(CC1CC1)C(C3)[C@@]2(C)O.

What is the InChIKey of [(1S,2S,15S)-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] icosanoate?

The InChIKey is MRKATTXBMFDCQW-WAQPUFDKSA-N. The full InChI is InChI=1S/C42H67NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37(44)46-35-27-26-34-30-36-41(4,45)42(28-29-43(36)31-33-24-25-33)38(34)39(35)47-40(42)32(3)6-2/h26-27,33,36,40,45H,3,5-25,28-31H2,1-2,4H3/t36?,40-,41+,42-/m0/s1.

What are the key properties of [(1S,2S,15S)-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] icosanoate?

[(1S,2S,15S)-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] icosanoate has a molecular weight of 650.00 g/mol, XLogP of 10.39, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,15S)-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] icosanoate is sourced from PubChem (CID 139572614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).