[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C45H57NO14 — CID 70935802

About [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 70935802) has the molecular formula C45H57NO14 and a molecular weight of 835.94 g/mol. Its IUPAC name is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• PubChem CID: 70935802
• Molecular Formula: C45H57NO14
• Molecular Weight: 835.94 g/mol
• Exact Mass: 835.38
• IUPAC Name: [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC1OC[C@@H](O)[C@H](C)[C@H]1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](C)[C@H]21)C3(C)C
• InChI: InChI=1S/C45H57NO14/c1-22-28(48)20-56-41(34(22)49)59-30-18-31-44(21-57-31,60-25(4)47)37-24(3)45(55)19-29(23(2)32(42(45,5)6)35(50)38(52)43(30,37)7)58-40(54)36(51)33(26-14-10-8-11-15-26)46-39(53)27-16-12-9-13-17-27/h8-17,22,24,28-31,33-37,41,48-51,55H,18-21H2,1-7H3,(H,46,53)/t22-,24-,28+,29-,30-,31+,33-,34+,35+,36+,37-,41?,43+,44-,45+/m0/s1
• InChIKey: ZGOWEDUYTVGTMP-YBFBCEHDSA-N
• XLogP: 2.31
• TPSA: 227.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.94
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 70935802) is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC1OC[C@@H](O)[C@H](C)[C@H]1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](C)[C@H]21)C3(C)C.

What is the InChIKey of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The InChIKey is ZGOWEDUYTVGTMP-YBFBCEHDSA-N. The full InChI is InChI=1S/C45H57NO14/c1-22-28(48)20-56-41(34(22)49)59-30-18-31-44(21-57-31,60-25(4)47)37-24(3)45(55)19-29(23(2)32(42(45,5)6)35(50)38(52)43(30,37)7)58-40(54)36(51)33(26-14-10-8-11-15-26)46-39(53)27-16-12-9-13-17-27/h8-17,22,24,28-31,33-37,41,48-51,55H,18-21H2,1-7H3,(H,46,53)/t22-,24-,28+,29-,30-,31+,33-,34+,35+,36+,37-,41?,43+,44-,45+/m0/s1.

What are the key properties of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 835.94 g/mol, XLogP of 2.31, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 70935802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).