[(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] propanoate

C34H53NO4 — CID 99571019

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] propanoate

[(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] propanoate (PubChem CID 99571019) has the molecular formula C34H53NO4 and a molecular weight of 539.80 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] propanoate.

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] propanoate
• PubChem CID: 99571019
• Molecular Formula: C34H53NO4
• Molecular Weight: 539.80 g/mol
• Exact Mass: 539.40
• 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] propanoate
• SMILES: CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@]5(CC)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/c1-8-30(37)38-25-14-16-32(6)24(18-25)11-12-26-27(32)15-17-33(7)28(26)19-34(9-2)31(33)22(4)29(39-34)13-10-21(3)20-35-23(5)36/h11,21,25-28,31H,8-10,12-20H2,1-7H3,(H,35,36)/t21-,25+,26-,27+,28+,31-,32+,33+,34+/m1/s1
• InChIKey: RZTYCWHMAYKFIC-DAYADDOESA-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 [(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] propanoate?

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] propanoate (CID 99571019) 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] propanoate.

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] propanoate?

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] propanoate is CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@]5(CC)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 [(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] propanoate?

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

[(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] propanoate 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 [(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] propanoate is sourced from PubChem (CID 99571019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).