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

C43H54O10 — CID 126555247

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

[(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate (PubChem CID 126555247) has the molecular formula C43H54O10 and a molecular weight of 730.90 g/mol. Its IUPAC name is [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate
• PubChem CID: 126555247
• Molecular Formula: C43H54O10
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.37
• IUPAC Name: [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1CC(C)C1(C)C(=O)C(C)C3=C(C)[C@@H](OC(=O)[C@H](O)Cc4ccccc4)CC(C)([C@@H](OC(=O)[C@@](C)(O)c4ccccc4)[C@@H]12)C3(C)C
• InChI: InChI=1S/C43H54O10/c1-24-20-32-43(23-50-32,53-27(4)44)34-36(52-38(48)42(9,49)29-18-14-11-15-19-29)40(7)22-31(51-37(47)30(45)21-28-16-12-10-13-17-28)25(2)33(39(40,5)6)26(3)35(46)41(24,34)8/h10-19,24,26,30-32,34,36,45,49H,20-23H2,1-9H3/t24?,26?,30-,31+,32-,34+,36+,40?,41?,42+,43+/m1/s1
• InChIKey: HWTJCMYDHVGXHC-JVVFOQDASA-N
• XLogP: 5.66
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate (CID 126555247) is [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate.

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

The canonical SMILES for [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate is CC(=O)O[C@@]12CO[C@@H]1CC(C)C1(C)C(=O)C(C)C3=C(C)[C@@H](OC(=O)[C@H](O)Cc4ccccc4)CC(C)([C@@H](OC(=O)[C@@](C)(O)c4ccccc4)[C@@H]12)C3(C)C.

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

The InChIKey is HWTJCMYDHVGXHC-JVVFOQDASA-N. The full InChI is InChI=1S/C43H54O10/c1-24-20-32-43(23-50-32,53-27(4)44)34-36(52-38(48)42(9,49)29-18-14-11-15-19-29)40(7)22-31(51-37(47)30(45)21-28-16-12-10-13-17-28)25(2)33(39(40,5)6)26(3)35(46)41(24,34)8/h10-19,24,26,30-32,34,36,45,49H,20-23H2,1-9H3/t24?,26?,30-,31+,32-,34+,36+,40?,41?,42+,43+/m1/s1.

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

[(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate has a molecular weight of 730.90 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(2R)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (2S)-2-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 126555247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).