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

C44H55NO14 — CID 123468446

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

[(1S,2S,3S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,10,14,17,17-pentamethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 123468446) has the molecular formula C44H55NO14 and a molecular weight of 821.92 g/mol. Its IUPAC name is [(1S,2S,3S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,10,14,17,17-pentamethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,10,14,17,17-pentamethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 123468446
• Molecular Formula: C44H55NO14
• Molecular Weight: 821.92 g/mol
• Exact Mass: 821.36
• IUPAC Name: [(1S,2S,3S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,10,14,17,17-pentamethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)(C3(C)C)[C@@](C)(OC(=O)c3ccccc3)[C@H]21
• InChI: InChI=1S/C44H55NO14/c1-23-27(56-36(52)33(49)31(25-16-12-10-13-17-25)45-38(53)59-39(3,4)5)21-44(54)40(6,7)30(23)32(48)34(50)41(8)28(47)20-29-43(22-55-29,57-24(2)46)37(41)42(44,9)58-35(51)26-18-14-11-15-19-26/h10-19,27-29,31,33-34,37,47,49-50,54H,20-22H2,1-9H3,(H,45,53)/t27-,28-,29+,31-,33+,34?,37+,41-,42-,43-,44-/m0/s1
• InChIKey: LADMMUDCNLHVHG-VCJDBRNWSA-N
• XLogP: 3.65
• TPSA: 224.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.92
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,3S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,10,14,17,17-pentamethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 123468446) is [(1S,2S,3S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,10,14,17,17-pentamethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(1S,2S,3S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,10,14,17,17-pentamethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)(C3(C)C)[C@@](C)(OC(=O)c3ccccc3)[C@H]21.

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

The InChIKey is LADMMUDCNLHVHG-VCJDBRNWSA-N. The full InChI is InChI=1S/C44H55NO14/c1-23-27(56-36(52)33(49)31(25-16-12-10-13-17-25)45-38(53)59-39(3,4)5)21-44(54)40(6,7)30(23)32(48)34(50)41(8)28(47)20-29-43(22-55-29,57-24(2)46)37(41)42(44,9)58-35(51)26-18-14-11-15-19-26/h10-19,27-29,31,33-34,37,47,49-50,54H,20-22H2,1-9H3,(H,45,53)/t27-,28-,29+,31-,33+,34?,37+,41-,42-,43-,44-/m0/s1.

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

[(1S,2S,3S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,10,14,17,17-pentamethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 821.92 g/mol, XLogP of 3.65, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,10,14,17,17-pentamethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 123468446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).