[(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C51H65NO21 — CID 123603612

About [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 123603612) has the molecular formula C51H65NO21 and a molecular weight of 1028.07 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• PubChem CID: 123603612
• Molecular Formula: C51H65NO21
• Molecular Weight: 1028.07 g/mol
• Exact Mass: 1027.40
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)/C(OC(=O)CCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C3/C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)[C@H]3C
• InChI: InChI=1S/C51H65NO21/c1-24-29(68-45(63)37(58)35(27-14-10-8-11-15-27)52-47(64)73-48(4,5)6)21-50(65)25(2)34(24)40(70-33(56)18-19-66-46-39(60)38(59)36(57)30(22-53)69-46)42(61)49(7)31(55)20-32-51(23-67-32,72-26(3)54)41(49)43(50)71-44(62)28-16-12-9-13-17-28/h8-17,24-25,29-32,35-39,41,43,46,53,55,57-60,65H,18-23H2,1-7H3,(H,52,64)/b40-34+/t24?,25-,29-,30+,31-,32+,35-,36-,37+,38-,39+,41?,43?,46?,49+,50-,51-/m0/s1
• InChIKey: DGJGUSKYDMHFJV-POVQKBBZSA-N
• XLogP: 0.83
• TPSA: 329.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.07
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 123603612) is [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)/C(OC(=O)CCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C3/C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)[C@H]3C.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The InChIKey is DGJGUSKYDMHFJV-POVQKBBZSA-N. The full InChI is InChI=1S/C51H65NO21/c1-24-29(68-45(63)37(58)35(27-14-10-8-11-15-27)52-47(64)73-48(4,5)6)21-50(65)25(2)34(24)40(70-33(56)18-19-66-46-39(60)38(59)36(57)30(22-53)69-46)42(61)49(7)31(55)20-32-51(23-67-32,72-26(3)54)41(49)43(50)71-44(62)28-16-12-9-13-17-28/h8-17,24-25,29-32,35-39,41,43,46,53,55,57-60,65H,18-23H2,1-7H3,(H,52,64)/b40-34+/t24?,25-,29-,30+,31-,32+,35-,36-,37+,38-,39+,41?,43?,46?,49+,50-,51-/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 1028.07 g/mol, XLogP of 0.83, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12E,15S,17S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17-trimethyl-11-oxo-12-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 123603612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).