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

C33H51NO4 — CID 99566892

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

[(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate (PubChem CID 99566892) has the molecular formula C33H51NO4 and a molecular weight of 525.77 g/mol. Its IUPAC name is [(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
• PubChem CID: 99566892
• Molecular Formula: C33H51NO4
• Molecular Weight: 525.77 g/mol
• Exact Mass: 525.38
• IUPAC Name: [(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
• SMILES: CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2
• InChI: InChI=1S/C33H51NO4/c1-8-33-18-28-26-11-10-24-17-25(37-23(5)36)13-15-31(24,6)27(26)14-16-32(28,7)30(33)21(3)29(38-33)12-9-20(2)19-34-22(4)35/h10,20,25-28,30H,8-9,11-19H2,1-7H3,(H,34,35)/t20-,25+,26-,27+,28+,30-,31+,32+,33+/m1/s1
• InChIKey: MYAHWDSLERLMNA-MKDCJLILSA-N
• XLogP: 7.11
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.77
LogP ≤ 5	7.11
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,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate?

The IUPAC name of [(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate (CID 99566892) is [(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate.

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

The canonical SMILES for [(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate is CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2.

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

The InChIKey is MYAHWDSLERLMNA-MKDCJLILSA-N. The full InChI is InChI=1S/C33H51NO4/c1-8-33-18-28-26-11-10-24-17-25(37-23(5)36)13-15-31(24,6)27(26)14-16-32(28,7)30(33)21(3)29(38-33)12-9-20(2)19-34-22(4)35/h10,20,25-28,30H,8-9,11-19H2,1-7H3,(H,34,35)/t20-,25+,26-,27+,28+,30-,31+,32+,33+/m1/s1.

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

[(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate has a molecular weight of 525.77 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate is sourced from PubChem (CID 99566892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).