[(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C39H63NO14 — CID 129014723

About [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 129014723) has the molecular formula C39H63NO14 and a molecular weight of 769.93 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 129014723
• Molecular Formula: C39H63NO14
• Molecular Weight: 769.93 g/mol
• Exact Mass: 769.42
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(=O)O[C@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](C(C)(C)O)([C@@H](O)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C
• InChI: InChI=1S/C39H63NO14/c1-18(2)14-22(40-33(48)54-34(6,7)8)27(44)32(47)52-23-16-39(36(11,12)49)31(46)29-37(13,24(43)15-25-38(29,17-50-25)53-21(5)42)30(45)28(51-20(4)41)26(19(23)3)35(39,9)10/h18,22-25,27-31,43-46,49H,14-17H2,1-13H3,(H,40,48)/t22-,23-,24-,25+,27+,28-,29-,30-,31-,37+,38-,39+/m0/s1
• InChIKey: WLUILPCAYGLXPE-JOATYKMGSA-N
• XLogP: 2.46
• TPSA: 227.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.93
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
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 [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 129014723) is [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(=O)O[C@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](C(C)(C)O)([C@@H](O)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is WLUILPCAYGLXPE-JOATYKMGSA-N. The full InChI is InChI=1S/C39H63NO14/c1-18(2)14-22(40-33(48)54-34(6,7)8)27(44)32(47)52-23-16-39(36(11,12)49)31(46)29-37(13,24(43)15-25-38(29,17-50-25)53-21(5)42)30(45)28(51-20(4)41)26(19(23)3)35(39,9)10/h18,22-25,27-31,43-46,49H,14-17H2,1-13H3,(H,40,48)/t22-,23-,24-,25+,27+,28-,29-,30-,31-,37+,38-,39+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 769.93 g/mol, XLogP of 2.46, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 129014723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).