[(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C40H61NO14 — CID 130470788

About [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 130470788) has the molecular formula C40H61NO14 and a molecular weight of 779.92 g/mol. Its IUPAC name is [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 130470788
• Molecular Formula: C40H61NO14
• Molecular Weight: 779.92 g/mol
• Exact Mass: 779.41
• IUPAC Name: [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: C=C[C@H]1O[C@H]2C[C@H]3OC[C@@]3(COC(C)=O)[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/C40H61NO14/c1-13-27-53-25-15-26-39(18-50-26,17-49-21(5)42)31-32(45)40(37(10,11)48)16-24(20(4)28(40)30(51-22(6)43)33(54-27)38(25,31)12)52-34(46)29(44)23(14-19(2)3)41-35(47)55-36(7,8)9/h13,19,23-27,29-33,44-45,48H,1,14-18H2,2-12H3,(H,41,47)/t23?,24-,25-,26+,27-,29+,30-,31-,32-,33-,38+,39+,40-/m0/s1
• InChIKey: YHKLYGNUADBTJG-STHVCXQDSA-N
• XLogP: 3.25
• TPSA: 205.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.92
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 130470788) is [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=C[C@H]1O[C@H]2C[C@H]3OC[C@@]3(COC(C)=O)[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,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is YHKLYGNUADBTJG-STHVCXQDSA-N. The full InChI is InChI=1S/C40H61NO14/c1-13-27-53-25-15-26-39(18-50-26,17-49-21(5)42)31-32(45)40(37(10,11)48)16-24(20(4)28(40)30(51-22(6)43)33(54-27)38(25,31)12)52-34(46)29(44)23(14-19(2)3)41-35(47)55-36(7,8)9/h13,19,23-27,29-33,44-45,48H,1,14-18H2,2-12H3,(H,41,47)/t23?,24-,25-,26+,27-,29+,30-,31-,32-,33-,38+,39+,40-/m0/s1.

What are the key properties of [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 779.92 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 130470788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).