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

C46H61NO14 — CID 170247413

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

[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 170247413) has the molecular formula C46H61NO14 and a molecular weight of 851.99 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 170247413
• Molecular Formula: C46H61NO14
• Molecular Weight: 851.99 g/mol
• Exact Mass: 851.41
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CO[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C1O)[C@@H](OC)C[C@@]1(C)OC[C@@]31OC(C)=O)C2(C)C
• InChI: InChI=1S/C46H61NO14/c1-25-29(58-39(52)33(49)32(27-18-14-12-15-19-27)47-40(53)61-41(3,4)5)22-45(54)37(59-38(51)28-20-16-13-17-21-28)35-44(9,36(50)34(56-11)31(25)42(45,6)7)30(55-10)23-43(8)46(35,24-57-43)60-26(2)48/h12-21,29-30,32-37,49-50,54H,22-24H2,1-11H3,(H,47,53)/t29-,30-,32-,33+,34+,35-,36?,37-,43+,44+,45+,46+/m0/s1
• InChIKey: HMUYDZJZWVXJER-AHXABNTFSA-N
• XLogP: 4.75
• TPSA: 205.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.99
LogP ≤ 5	4.75
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 [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 170247413) is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CO[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C1O)[C@@H](OC)C[C@@]1(C)OC[C@@]31OC(C)=O)C2(C)C.

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

The InChIKey is HMUYDZJZWVXJER-AHXABNTFSA-N. The full InChI is InChI=1S/C46H61NO14/c1-25-29(58-39(52)33(49)32(27-18-14-12-15-19-27)47-40(53)61-41(3,4)5)22-45(54)37(59-38(51)28-20-16-13-17-21-28)35-44(9,36(50)34(56-11)31(25)42(45,6)7)30(55-10)23-43(8)46(35,24-57-43)60-26(2)48/h12-21,29-30,32-37,49-50,54H,22-24H2,1-11H3,(H,47,53)/t29-,30-,32-,33+,34+,35-,36?,37-,43+,44+,45+,46+/m0/s1.

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

[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 851.99 g/mol, XLogP of 4.75, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,11-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 170247413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).