[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C45H59N3O11 — CID 70950294

IUPAC[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC1=C2[C@@H](O)C(=O)C3(C)C(C4COC4C[C@@H]3O)C(OC(=O)c3ccccc3)C(O)(C[C@@H]1OC(=O)C(OC(=O)CCCN1CCN(C)CC1)[C@@H](N)c1ccccc1)C2(C)C
InChIInChI=1S/C45H59N3O11/c1-26-31(57-42(54)38(36(46)27-13-8-6-9-14-27)58-33(50)17-12-18-48-21-19-47(5)20-22-48)24-45(55)40(59-41(53)28-15-10-7-11-16-28)35-29-25-56-30(29)23-32(49)44(35,4)39(52)37(51)34(26)43(45,2)3/h6-11,13-16,29-32,35-38,40,49,51,55H,12,17-25,46H2,1-5H3/t29?,30?,31-,32-,35?,36-,37+,38?,40?,44?,45?/m0/s1
InChIKeySONYQYVTIQJIHX-NPSRMJQBSA-N
MW817.98 g/mol
LogP2.59
Rot. Bonds11

About [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 70950294) has the molecular formula C45H59N3O11 and a molecular weight of 817.98 g/mol. Its IUPAC name is [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID70950294
Molecular FormulaC45H59N3O11
Molecular Weight817.98 g/mol
Exact Mass817.41
IUPAC Name[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC1=C2[C@@H](O)C(=O)C3(C)C(C4COC4C[C@@H]3O)C(OC(=O)c3ccccc3)C(O)(C[C@@H]1OC(=O)C(OC(=O)CCCN1CCN(C)CC1)[C@@H](N)c1ccccc1)C2(C)C
InChIInChI=1S/C45H59N3O11/c1-26-31(57-42(54)38(36(46)27-13-8-6-9-14-27)58-33(50)17-12-18-48-21-19-47(5)20-22-48)24-45(55)40(59-41(53)28-15-10-7-11-16-28)35-29-25-56-30(29)23-32(49)44(35,4)39(52)37(51)34(26)43(45,2)3/h6-11,13-16,29-32,35-38,40,49,51,55H,12,17-25,46H2,1-5H3/t29?,30?,31-,32-,35?,36-,37+,38?,40?,44?,45?/m0/s1
InChIKeySONYQYVTIQJIHX-NPSRMJQBSA-N
XLogP2.59
TPSA198.39 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.98
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 70950294) is [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2[C@@H](O)C(=O)C3(C)C(C4COC4C[C@@H]3O)C(OC(=O)c3ccccc3)C(O)(C[C@@H]1OC(=O)C(OC(=O)CCCN1CCN(C)CC1)[C@@H](N)c1ccccc1)C2(C)C.
What is the InChIKey of [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is SONYQYVTIQJIHX-NPSRMJQBSA-N. The full InChI is InChI=1S/C45H59N3O11/c1-26-31(57-42(54)38(36(46)27-13-8-6-9-14-27)58-33(50)17-12-18-48-21-19-47(5)20-22-48)24-45(55)40(59-41(53)28-15-10-7-11-16-28)35-29-25-56-30(29)23-32(49)44(35,4)39(52)37(51)34(26)43(45,2)3/h6-11,13-16,29-32,35-38,40,49,51,55H,12,17-25,46H2,1-5H3/t29?,30?,31-,32-,35?,36-,37+,38?,40?,44?,45?/m0/s1.
What are the key properties of [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 817.98 g/mol, XLogP of 2.59, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 70950294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).