[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate

C44H57NO18 — CID 71189436

About [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate

[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate (PubChem CID 71189436) has the molecular formula C44H57NO18 and a molecular weight of 887.93 g/mol. Its IUPAC name is [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate
• PubChem CID: 71189436
• Molecular Formula: C44H57NO18
• Molecular Weight: 887.93 g/mol
• Exact Mass: 887.36
• IUPAC Name: [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate
• SMILES: COC(=O)O[C@@]12CO[C@@H]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@](C)(OC(=O)C4OC(=O)C(C)(C)[C@@H]4NC(=O)OC(C)(C)CO)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C44H57NO18/c1-21-26-27(58-22(2)47)31(49)42(10)24(48)17-25-43(20-57-25,63-37(54)56-11)29(42)32(60-33(50)23-15-13-12-14-16-23)44(55,40(26,7)8)18-41(21,9)61-34(51)28-30(39(5,6)35(52)59-28)45-36(53)62-38(3,4)19-46/h12-16,24-25,27-30,32,46,48,55H,17-20H2,1-11H3,(H,45,53)/t24?,25-,27-,28?,29?,30-,32?,41-,42-,43+,44-/m1/s1
• InChIKey: BENPMOUDKBAULP-SLDWOFHSSA-N
• XLogP: 2.63
• TPSA: 266.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.93
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate?

The IUPAC name of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate (CID 71189436) is [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate.

What is the SMILES notation for [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate?

The canonical SMILES for [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate is COC(=O)O[C@@]12CO[C@@H]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@](C)(OC(=O)C4OC(=O)C(C)(C)[C@@H]4NC(=O)OC(C)(C)CO)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate?

The InChIKey is BENPMOUDKBAULP-SLDWOFHSSA-N. The full InChI is InChI=1S/C44H57NO18/c1-21-26-27(58-22(2)47)31(49)42(10)24(48)17-25-43(20-57-25,63-37(54)56-11)29(42)32(60-33(50)23-15-13-12-14-16-23)44(55,40(26,7)8)18-41(21,9)61-34(51)28-30(39(5,6)35(52)59-28)45-36(53)62-38(3,4)19-46/h12-16,24-25,27-30,32,46,48,55H,17-20H2,1-11H3,(H,45,53)/t24?,25-,27-,28?,29?,30-,32?,41-,42-,43+,44-/m1/s1.

What are the key properties of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate?

[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate has a molecular weight of 887.93 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 71189436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).