[(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate

C32H49NO4 — CID 51690010

About [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate

[(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate (PubChem CID 51690010) has the molecular formula C32H49NO4 and a molecular weight of 511.75 g/mol. Its IUPAC name is [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate.

Molecular Properties

• Compound Name: [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate
• PubChem CID: 51690010
• Molecular Formula: C32H49NO4
• Molecular Weight: 511.75 g/mol
• Exact Mass: 511.37
• IUPAC Name: [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate
• SMILES: CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@]3(C)CC[C@@H]4[C@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]3C[C@]2(C)O1
• InChI: InChI=1S/C32H49NO4/c1-19(18-33-21(3)34)8-11-28-20(2)29-31(6)15-13-26-25(27(31)17-32(29,7)37-28)10-9-23-16-24(36-22(4)35)12-14-30(23,26)5/h9,19,24-27,29H,8,10-18H2,1-7H3,(H,33,34)/t19-,24+,25+,26-,27+,29+,30+,31+,32+/m1/s1
• InChIKey: FNGCXICTITYERH-VNJMABHJSA-N
• XLogP: 6.72
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• 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 [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate?

The IUPAC name of [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate (CID 51690010) is [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate.

What is the SMILES notation for [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate?

The canonical SMILES for [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate is CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@]3(C)CC[C@@H]4[C@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]3C[C@]2(C)O1.

What is the InChIKey of [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate?

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

What are the key properties of [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate?

[(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate has a molecular weight of 511.75 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-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] acetate is sourced from PubChem (CID 51690010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).