[(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate

C33H52O5 — CID 99568638

About [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate

[(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate (PubChem CID 99568638) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate.

Molecular Properties

• Compound Name: [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate
• PubChem CID: 99568638
• Molecular Formula: C33H52O5
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.38
• IUPAC Name: [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate
• SMILES: CCC(=O)OC[C@@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)CC)CC[C@]5(C)[C@H]4CC[C@@]32C)O1
• InChI: InChI=1S/C33H52O5/c1-7-29(34)36-19-20(3)9-12-27-21(4)31-28(38-27)18-26-24-11-10-22-17-23(37-30(35)8-2)13-15-32(22,5)25(24)14-16-33(26,31)6/h20,22-26,28,31H,7-19H2,1-6H3/t20-,22-,23-,24+,25-,26-,28+,31-,32-,33-/m0/s1
• InChIKey: NZQPZUBENICYED-WPVVVAKGSA-N
• XLogP: 7.62
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate?

The IUPAC name of [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate (CID 99568638) is [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate.

What is the SMILES notation for [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate?

The canonical SMILES for [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate is CCC(=O)OC[C@@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)CC)CC[C@]5(C)[C@H]4CC[C@@]32C)O1.

What is the InChIKey of [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate?

The InChIKey is NZQPZUBENICYED-WPVVVAKGSA-N. The full InChI is InChI=1S/C33H52O5/c1-7-29(34)36-19-20(3)9-12-27-21(4)31-28(38-27)18-26-24-11-10-22-17-23(37-30(35)8-2)13-15-32(22,5)25(24)14-16-33(26,31)6/h20,22-26,28,31H,7-19H2,1-6H3/t20-,22-,23-,24+,25-,26-,28+,31-,32-,33-/m0/s1.

What are the key properties of [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate?

[(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate has a molecular weight of 528.77 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate is sourced from PubChem (CID 99568638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).