[(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C45H51NO12 — CID 149131138

About [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 149131138) has the molecular formula C45H51NO12 and a molecular weight of 797.90 g/mol. Its IUPAC name is [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 149131138
• Molecular Formula: C45H51NO12
• Molecular Weight: 797.90 g/mol
• Exact Mass: 797.34
• IUPAC Name: [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(O)C(C)C4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)c1ccccc1)c1ccc(C)cc1)C2(C)C
• InChI: InChI=1S/C45H51NO12/c1-23-17-19-26(20-18-23)31(46-39(51)27-13-9-7-10-14-27)33(48)41(53)57-29-21-45(55)38(58-40(52)28-15-11-8-12-16-28)34-43(6,35(49)25(3)37-44(34,54)22-56-37)36(50)32(47)30(24(29)2)42(45,4)5/h7-20,25,29,31-35,37-38,47-49,54-55H,21-22H2,1-6H3,(H,46,51)/t25?,29?,31?,32?,33?,34?,35?,37?,38?,43-,44+,45?/m0/s1
• InChIKey: AAUAGWVGNCGWMB-FMFHXFAPSA-N
• XLogP: 3.15
• TPSA: 209.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.90
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 149131138) is [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2C(O)C(=O)[C@]3(C)C(O)C(C)C4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)c1ccccc1)c1ccc(C)cc1)C2(C)C.

What is the InChIKey of [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is AAUAGWVGNCGWMB-FMFHXFAPSA-N. The full InChI is InChI=1S/C45H51NO12/c1-23-17-19-26(20-18-23)31(46-39(51)27-13-9-7-10-14-27)33(48)41(53)57-29-21-45(55)38(58-40(52)28-15-11-8-12-16-28)34-43(6,35(49)25(3)37-44(34,54)22-56-37)36(50)32(47)30(24(29)2)42(45,4)5/h7-20,25,29,31-35,37-38,47-49,54-55H,21-22H2,1-6H3,(H,46,51)/t25?,29?,31?,32?,33?,34?,35?,37?,38?,43-,44+,45?/m0/s1.

What are the key properties of [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 797.90 g/mol, XLogP of 3.15, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,10S)-15-[3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy-1,4,9,12-tetrahydroxy-8,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 149131138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).