[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C42H53NO12 — CID 71052613

About [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 71052613) has the molecular formula C42H53NO12 and a molecular weight of 763.88 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 71052613
• Molecular Formula: C42H53NO12
• Molecular Weight: 763.88 g/mol
• Exact Mass: 763.36
• IUPAC Name: [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O
• InChI: InChI=1S/C42H53NO12/c1-22-25(53-36(49)31(46)29(23-15-11-9-12-16-23)43-37(50)55-38(2,3)4)20-42(51)34(54-35(48)24-17-13-10-14-18-24)32-40(7)21-52-27(40)19-26(44)41(32,8)33(47)30(45)28(22)39(42,5)6/h9-18,25-27,29-32,34,44-46,51H,19-21H2,1-8H3,(H,43,50)/t25-,26-,27+,29?,30+,31+,32+,34-,40+,41+,42+/m0/s1
• InChIKey: ZYRVOHKLWSQOND-DSKUKFDOSA-N
• XLogP: 3.96
• TPSA: 198.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.88
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 71052613) is [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.

What is the InChIKey of [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is ZYRVOHKLWSQOND-DSKUKFDOSA-N. The full InChI is InChI=1S/C42H53NO12/c1-22-25(53-36(49)31(46)29(23-15-11-9-12-16-23)43-37(50)55-38(2,3)4)20-42(51)34(54-35(48)24-17-13-10-14-18-24)32-40(7)21-52-27(40)19-26(44)41(32,8)33(47)30(45)28(22)39(42,5)6/h9-18,25-27,29-32,34,44-46,51H,19-21H2,1-8H3,(H,43,50)/t25-,26-,27+,29?,30+,31+,32+,34-,40+,41+,42+/m0/s1.

What are the key properties of [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 763.88 g/mol, XLogP of 3.96, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 71052613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).