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

C41H55NO14 — CID 76522034

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

[4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methylbut-2-enoate (PubChem CID 76522034) has the molecular formula C41H55NO14 and a molecular weight of 785.88 g/mol. Its IUPAC name is [4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methylbut-2-enoate
• PubChem CID: 76522034
• Molecular Formula: C41H55NO14
• Molecular Weight: 785.88 g/mol
• Exact Mass: 785.36
• IUPAC Name: [4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1C2C3(OC(C)=O)COC3CC(O)C2(C)C(=O)C(O)C2=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)CC1(O)C2(C)C
• InChI: InChI=1S/C41H55NO14/c1-11-20(2)34(48)54-33-31-39(10,25(44)17-26-40(31,19-52-26)55-22(4)43)32(47)29(45)27-21(3)24(18-41(33,51)38(27,8)9)53-35(49)30(46)28(23-15-13-12-14-16-23)42-36(50)56-37(5,6)7/h11-16,24-26,28-31,33,44-46,51H,17-19H2,1-10H3,(H,42,50)
• InChIKey: AOEGVETYSHPGBP-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 224.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.88
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methylbut-2-enoate (CID 76522034) is [4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methylbut-2-enoate.

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

The canonical SMILES for [4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C2C3(OC(C)=O)COC3CC(O)C2(C)C(=O)C(O)C2=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)CC1(O)C2(C)C.

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

The InChIKey is AOEGVETYSHPGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55NO14/c1-11-20(2)34(48)54-33-31-39(10,25(44)17-26-40(31,19-52-26)55-22(4)43)32(47)29(45)27-21(3)24(18-41(33,51)38(27,8)9)53-35(49)30(46)28(23-15-13-12-14-16-23)42-36(50)56-37(5,6)7/h11-16,24-26,28-31,33,44-46,51H,17-19H2,1-10H3,(H,42,50).

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

[4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methylbut-2-enoate has a molecular weight of 785.88 g/mol, XLogP of 2.91, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 76522034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).