[(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate

C41H60N2O9 — CID 58332286

About [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate

[(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate (PubChem CID 58332286) has the molecular formula C41H60N2O9 and a molecular weight of 724.94 g/mol. Its IUPAC name is [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate.

Molecular Properties

• Compound Name: [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate
• PubChem CID: 58332286
• Molecular Formula: C41H60N2O9
• Molecular Weight: 724.94 g/mol
• Exact Mass: 724.43
• IUPAC Name: [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate
• SMILES: CC1=C2[C@@H](O)C(=O)[C@@]3(C)C(C(C)[C@](O)(C[C@@H]1OC(=O)[C@H](O)[C@@H](C)c1ccccc1)C2(C)C)[C@]1(C)COC1C[C@@H]3OC(=O)CCCN1CCN(C)CC1
• InChI: InChI=1S/C41H60N2O9/c1-24(27-13-10-9-11-14-27)33(45)37(48)51-28-22-41(49)26(3)35-39(6)23-50-29(39)21-30(52-31(44)15-12-16-43-19-17-42(8)18-20-43)40(35,7)36(47)34(46)32(25(28)2)38(41,4)5/h9-11,13-14,24,26,28-30,33-35,45-46,49H,12,15-23H2,1-8H3/t24-,26?,28-,29?,30-,33+,34+,35?,39+,40+,41+/m0/s1
• InChIKey: RBBRCDLBWNBRHP-FYOYPDNKSA-N
• XLogP: 3.49
• TPSA: 146.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.94
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate?

The IUPAC name of [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate (CID 58332286) is [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate.

What is the SMILES notation for [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate?

The canonical SMILES for [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate is CC1=C2[C@@H](O)C(=O)[C@@]3(C)C(C(C)[C@](O)(C[C@@H]1OC(=O)[C@H](O)[C@@H](C)c1ccccc1)C2(C)C)[C@]1(C)COC1C[C@@H]3OC(=O)CCCN1CCN(C)CC1.

What is the InChIKey of [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate?

The InChIKey is RBBRCDLBWNBRHP-FYOYPDNKSA-N. The full InChI is InChI=1S/C41H60N2O9/c1-24(27-13-10-9-11-14-27)33(45)37(48)51-28-22-41(49)26(3)35-39(6)23-50-29(39)21-30(52-31(44)15-12-16-43-19-17-42(8)18-20-43)40(35,7)36(47)34(46)32(25(28)2)38(41,4)5/h9-11,13-14,24,26,28-30,33-35,45-46,49H,12,15-23H2,1-8H3/t24-,26?,28-,29?,30-,33+,34+,35?,39+,40+,41+/m0/s1.

What are the key properties of [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate?

[(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate has a molecular weight of 724.94 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 58332286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).