[(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C44H59NO15 — CID 54539318

About [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 54539318) has the molecular formula C44H59NO15 and a molecular weight of 841.95 g/mol. Its IUPAC name is [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• PubChem CID: 54539318
• Molecular Formula: C44H59NO15
• Molecular Weight: 841.95 g/mol
• Exact Mass: 841.39
• IUPAC Name: [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• SMILES: CC(=O)OC1=C2C(C)C(OC(=O)C(O)C(NC(=O)OC3CCCCC3)C(C)C)CC(O)(C(OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4CC(O)[C@@]3(C)C1=O)C2(C)C
• InChI: InChI=1S/C44H59NO15/c1-22(2)32(45-40(53)57-27-17-13-10-14-18-27)33(49)39(52)58-28-20-44(54)37(59-38(51)26-15-11-9-12-16-26)35-42(8,29(48)19-30-43(35,21-55-30)60-25(5)47)36(50)34(56-24(4)46)31(23(28)3)41(44,6)7/h9,11-12,15-16,22-23,27-30,32-33,35,37,48-49,54H,10,13-14,17-21H2,1-8H3,(H,45,53)/t23?,28?,29?,30?,32?,33?,35?,37?,42-,43+,44?/m1/s1
• InChIKey: ZBZULIOGIOKKBI-HQMVSHIVSA-N
• XLogP: 3.85
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.95
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The IUPAC name of [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 54539318) is [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

What is the SMILES notation for [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The canonical SMILES for [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CC(=O)OC1=C2C(C)C(OC(=O)C(O)C(NC(=O)OC3CCCCC3)C(C)C)CC(O)(C(OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4CC(O)[C@@]3(C)C1=O)C2(C)C.

What is the InChIKey of [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The InChIKey is ZBZULIOGIOKKBI-HQMVSHIVSA-N. The full InChI is InChI=1S/C44H59NO15/c1-22(2)32(45-40(53)57-27-17-13-10-14-18-27)33(49)39(52)58-28-20-44(54)37(59-38(51)26-15-11-9-12-16-26)35-42(8,29(48)19-30-43(35,21-55-30)60-25(5)47)36(50)34(56-24(4)46)31(23(28)3)41(44,6)7/h9,11-12,15-16,22-23,27-30,32-33,35,37,48-49,54H,10,13-14,17-21H2,1-8H3,(H,45,53)/t23?,28?,29?,30?,32?,33?,35?,37?,42-,43+,44?/m1/s1.

What are the key properties of [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

[(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 841.95 g/mol, XLogP of 3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 54539318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).