[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate

C30H41NO10 — CID 131664619

About [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate

[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 131664619) has the molecular formula C30H41NO10 and a molecular weight of 575.66 g/mol. Its IUPAC name is [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 131664619
• Molecular Formula: C30H41NO10
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.27
• IUPAC Name: [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)C24OO3
• InChI: InChI=1S/C30H41NO10/c1-5-36-26(35)23(16-19-7-9-20(32)10-8-19)31-24(33)12-13-25(34)37-27-18(3)22-11-6-17(2)21-14-15-29(4)39-28(38-27)30(21,22)41-40-29/h7-10,17-18,21-23,27-28,32H,5-6,11-16H2,1-4H3,(H,31,33)/t17-,18-,21+,22?,23?,27-,28-,29-,30?/m1/s1
• InChIKey: QBYCKOJRNDGYMX-SQRCKPHOSA-N
• XLogP: 3.51
• TPSA: 138.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 131664619) is [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate is CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)C24OO3.

What is the InChIKey of [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is QBYCKOJRNDGYMX-SQRCKPHOSA-N. The full InChI is InChI=1S/C30H41NO10/c1-5-36-26(35)23(16-19-7-9-20(32)10-8-19)31-24(33)12-13-25(34)37-27-18(3)22-11-6-17(2)21-14-15-29(4)39-28(38-27)30(21,22)41-40-29/h7-10,17-18,21-23,27-28,32H,5-6,11-16H2,1-4H3,(H,31,33)/t17-,18-,21+,22?,23?,27-,28-,29-,30?/m1/s1.

What are the key properties of [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 575.66 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 131664619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).