[(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C41H49NO13 — CID 154627392

About [(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 154627392) has the molecular formula C41H49NO13 and a molecular weight of 763.84 g/mol. Its IUPAC name is [(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 154627392
• Molecular Formula: C41H49NO13
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.32
• IUPAC Name: [(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)CC(C3)[C@@H](OC(=O)c3ccccc3)[C@H]21
• InChI: InChI=1S/C41H49NO13/c1-21-26-17-25(18-27(21)52-37(49)32(46)30(23-13-9-7-10-14-23)42-38(50)55-39(3,4)5)33(53-36(48)24-15-11-8-12-16-24)34-40(6,35(47)31(26)45)28(44)19-29-41(34,20-51-29)54-22(2)43/h7-16,25,27-34,44-46H,17-20H2,1-6H3,(H,42,50)/t25?,27-,28-,29+,30-,31+,32+,33+,34-,40+,41-/m0/s1
• InChIKey: GBPKZVLNHOCHRP-NMNYSPARSA-N
• XLogP: 3.51
• TPSA: 204.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 [(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 154627392) is [(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)CC(C3)[C@@H](OC(=O)c3ccccc3)[C@H]21.

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

The InChIKey is GBPKZVLNHOCHRP-NMNYSPARSA-N. The full InChI is InChI=1S/C41H49NO13/c1-21-26-17-25(18-27(21)52-37(49)32(46)30(23-13-9-7-10-14-23)42-38(50)55-39(3,4)5)33(53-36(48)24-15-11-8-12-16-24)34-40(6,35(47)31(26)45)28(44)19-29-41(34,20-51-29)54-22(2)43/h7-16,25,27-34,44-46H,17-20H2,1-6H3,(H,42,50)/t25?,27-,28-,29+,30-,31+,32+,33+,34-,40+,41-/m0/s1.

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

[(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 763.84 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 154627392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).