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

C32H49NO4 — CID 51690084

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

[(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate (PubChem CID 51690084) has the molecular formula C32H49NO4 and a molecular weight of 511.75 g/mol. Its IUPAC name is [(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate.

Molecular Properties

• Compound Name: [(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate
• PubChem CID: 51690084
• Molecular Formula: C32H49NO4
• Molecular Weight: 511.75 g/mol
• Exact Mass: 511.37
• IUPAC Name: [(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@H]5OC(CC[C@@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@H]32)C1
• InChI: InChI=1S/C32H49NO4/c1-7-29(35)36-23-12-14-31(5)22(16-23)9-10-24-25(31)13-15-32(6)26(24)17-28-30(32)20(3)27(37-28)11-8-19(2)18-33-21(4)34/h9,19,23-26,28,30H,7-8,10-18H2,1-6H3,(H,33,34)/t19-,23-,24-,25-,26-,28-,30+,31+,32+/m1/s1
• InChIKey: YFGANXMQRMGLNK-AZFQPPSLSA-N
• XLogP: 6.72
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.75
LogP ≤ 5	6.72
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 [(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate?

The IUPAC name of [(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate (CID 51690084) is [(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate.

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

The canonical SMILES for [(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate is CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@H]5OC(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 [(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate?

The InChIKey is YFGANXMQRMGLNK-AZFQPPSLSA-N. The full InChI is InChI=1S/C32H49NO4/c1-7-29(35)36-23-12-14-31(5)22(16-23)9-10-24-25(31)13-15-32(6)26(24)17-28-30(32)20(3)27(37-28)11-8-19(2)18-33-21(4)34/h9,19,23-26,28,30H,7-8,10-18H2,1-6H3,(H,33,34)/t19-,23-,24-,25-,26-,28-,30+,31+,32+/m1/s1.

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

[(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate has a molecular weight of 511.75 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate is sourced from PubChem (CID 51690084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).