[(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate

C46H51NO10 — CID 59876444

About [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate

[(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 59876444) has the molecular formula C46H51NO10 and a molecular weight of 777.91 g/mol. Its IUPAC name is [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate
• PubChem CID: 59876444
• Molecular Formula: C46H51NO10
• Molecular Weight: 777.91 g/mol
• Exact Mass: 777.35
• IUPAC Name: [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate
• SMILES: CC1=C2C(OC(=O)/C=C/c3ccccc3)C(=O)[C@]3(C)CCC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C
• InChI: InChI=1S/C46H51NO10/c1-27-32(56-42(52)37(49)36(30-17-11-7-12-18-30)47-41(51)31-19-13-8-14-20-31)25-46(54)28(2)39-44(5,24-23-33-45(39,53)26-55-33)40(50)38(35(27)43(46,3)4)57-34(48)22-21-29-15-9-6-10-16-29/h6-22,28,32-33,36-39,49,53-54H,23-26H2,1-5H3,(H,47,51)/b22-21+/t28?,32?,33?,36?,37?,38?,39?,44-,45?,46?/m1/s1
• InChIKey: HEGLXXYBRBMLLT-SBICTAHASA-N
• XLogP: 5.30
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.91
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate?

The IUPAC name of [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate (CID 59876444) is [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate is CC1=C2C(OC(=O)/C=C/c3ccccc3)C(=O)[C@]3(C)CCC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C.

What is the InChIKey of [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate?

The InChIKey is HEGLXXYBRBMLLT-SBICTAHASA-N. The full InChI is InChI=1S/C46H51NO10/c1-27-32(56-42(52)37(49)36(30-17-11-7-12-18-30)47-41(51)31-19-13-8-14-20-31)25-46(54)28(2)39-44(5,24-23-33-45(39,53)26-55-33)40(50)38(35(27)43(46,3)4)57-34(48)22-21-29-15-9-6-10-16-29/h6-22,28,32-33,36-39,49,53-54H,23-26H2,1-5H3,(H,47,51)/b22-21+/t28?,32?,33?,36?,37?,38?,39?,44-,45?,46?/m1/s1.

What are the key properties of [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate?

[(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 777.91 g/mol, XLogP of 5.30, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R)-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 59876444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).