[(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate

C34H53NO4 — CID 124897520

About [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate

[(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate (PubChem CID 124897520) has the molecular formula C34H53NO4 and a molecular weight of 539.80 g/mol. Its IUPAC name is [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate.

Molecular Properties

• Compound Name: [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate
• PubChem CID: 124897520
• Molecular Formula: C34H53NO4
• Molecular Weight: 539.80 g/mol
• Exact Mass: 539.40
• IUPAC Name: [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@H]5[C@@]4(C)CC[C@H]32)C1
• InChI: InChI=1S/C34H53NO4/c1-8-9-30(37)38-25-14-16-32(5)24(18-25)11-12-26-27(32)15-17-33(6)28(26)19-34(7)31(33)22(3)29(39-34)13-10-21(2)20-35-23(4)36/h11,21,25-28,31H,8-10,12-20H2,1-7H3,(H,35,36)/t21-,25-,26-,27+,28+,31-,32-,33-,34+/m0/s1
• InChIKey: HWSROTCSZPVFBN-JSRJMZMPSA-N
• XLogP: 7.50
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.80
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate?

The IUPAC name of [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate (CID 124897520) is [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate.

What is the SMILES notation for [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate?

The canonical SMILES for [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate is CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@H]5[C@@]4(C)CC[C@H]32)C1.

What is the InChIKey of [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate?

The InChIKey is HWSROTCSZPVFBN-JSRJMZMPSA-N. The full InChI is InChI=1S/C34H53NO4/c1-8-9-30(37)38-25-14-16-32(5)24(18-25)11-12-26-27(32)15-17-33(6)28(26)19-34(7)31(33)22(3)29(39-34)13-10-21(2)20-35-23(4)36/h11,21,25-28,31H,8-10,12-20H2,1-7H3,(H,35,36)/t21-,25-,26-,27+,28+,31-,32-,33-,34+/m0/s1.

What are the key properties of [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate?

[(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate has a molecular weight of 539.80 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] butanoate is sourced from PubChem (CID 124897520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).