[(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C37H59NO13 — CID 137496349

About [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 137496349) has the molecular formula C37H59NO13 and a molecular weight of 725.87 g/mol. Its IUPAC name is [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 137496349
• Molecular Formula: C37H59NO13
• Molecular Weight: 725.87 g/mol
• Exact Mass: 725.40
• IUPAC Name: [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: C=C[C@H]1O[C@H]2C[C@H](CO)OC[C@H]3[C@H](O)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@H](O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C
• InChI: InChI=1S/C37H59NO13/c1-12-26-49-25-14-21(16-39)46-17-22-30(42)37(35(9,10)45)15-24(19(4)27(37)29(47-20(5)40)31(50-26)36(22,25)11)48-32(43)28(41)23(13-18(2)3)38-33(44)51-34(6,7)8/h12,18,21-26,28-31,39,41-42,45H,1,13-17H2,2-11H3,(H,38,44)/t21-,22+,23?,24+,25+,26+,28-,29+,30+,31+,36+,37+/m1/s1
• InChIKey: NBYHQKQKPBCRNF-RXXBQOGVSA-N
• XLogP: 2.68
• TPSA: 199.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.87
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 137496349) is [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=C[C@H]1O[C@H]2C[C@H](CO)OC[C@H]3[C@H](O)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@H](O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@]23C.

What is the InChIKey of [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is NBYHQKQKPBCRNF-RXXBQOGVSA-N. The full InChI is InChI=1S/C37H59NO13/c1-12-26-49-25-14-21(16-39)46-17-22-30(42)37(35(9,10)45)15-24(19(4)27(37)29(47-20(5)40)31(50-26)36(22,25)11)48-32(43)28(41)23(13-18(2)3)38-33(44)51-34(6,7)8/h12,18,21-26,28-31,39,41-42,45H,1,13-17H2,2-11H3,(H,38,44)/t21-,22+,23?,24+,25+,26+,28-,29+,30+,31+,36+,37+/m1/s1.

What are the key properties of [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 725.87 g/mol, XLogP of 2.68, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 137496349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).