[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C37H57NO13 — CID 166912971

About [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 166912971) has the molecular formula C37H57NO13 and a molecular weight of 723.86 g/mol. Its IUPAC name is [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 166912971
• Molecular Formula: C37H57NO13
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.38
• IUPAC Name: [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: C=CC1O[C@H]2C[C@H]3OC[C@@]3(O)[C@H]3[C@H](O)[C@]4(C(C)(C)O)C[C@H](OC(=O)C(O)[C@H](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/C37H57NO13/c1-12-24-49-22-14-23-37(45,16-46-23)28-29(41)36(34(9,10)44)15-21(18(4)25(36)27(47-19(5)39)30(50-24)35(22,28)11)48-31(42)26(40)20(13-17(2)3)38-32(43)51-33(6,7)8/h12,17,20-24,26-30,40-41,44-45H,1,13-16H2,2-11H3,(H,38,43)/t20-,21-,22-,23+,24?,26?,27-,28-,29-,30-,35+,36-,37-/m0/s1
• InChIKey: UCXWUSDXHSIRGN-AYWSYUEASA-N
• XLogP: 2.43
• TPSA: 199.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	2.43
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,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 166912971) is [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=CC1O[C@H]2C[C@H]3OC[C@@]3(O)[C@H]3[C@H](O)[C@]4(C(C)(C)O)C[C@H](OC(=O)C(O)[C@H](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,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is UCXWUSDXHSIRGN-AYWSYUEASA-N. The full InChI is InChI=1S/C37H57NO13/c1-12-24-49-22-14-23-37(45,16-46-23)28-29(41)36(34(9,10)44)15-21(18(4)25(36)27(47-19(5)39)30(50-24)35(22,28)11)48-31(42)26(40)20(13-17(2)3)38-32(43)51-33(6,7)8/h12,17,20-24,26-30,40-41,44-45H,1,13-16H2,2-11H3,(H,38,43)/t20-,21-,22-,23+,24?,26?,27-,28-,29-,30-,35+,36-,37-/m0/s1.

What are the key properties of [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 723.86 g/mol, XLogP of 2.43, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-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] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 166912971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).