6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate

C59H69NO22 — CID 158359221

IUPAC6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCC(=O)OCC4OC(O)C(O)C(O)C4O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C59H69NO22/c1-30-36(27-59(74)51(81-53(71)35-22-14-9-15-23-35)49-57(6,38(63)26-39-58(49,29-76-39)82-32(3)62)50(69)47(77-31(2)61)42(30)56(59,4)5)78-55(73)48(43(33-18-10-7-11-19-33)60-52(70)34-20-12-8-13-21-34)80-41(65)25-17-16-24-40(64)75-28-37-44(66)45(67)46(68)54(72)79-37/h7-15,18-23,36-39,43-49,51,54,63,66-68,72,74H,16-17,24-29H2,1-6H3,(H,60,70)/t36-,37?,38-,39+,43-,44?,45?,46?,47+,48+,49?,51?,54?,57+,58-,59+/m0/s1
InChIKeyVCMSSQZLGZSGTC-IZSBSANPSA-N
MW1144.19 g/mol
LogP2.19
Rot. Bonds18

About 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate

6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate (PubChem CID 158359221) has the molecular formula C59H69NO22 and a molecular weight of 1144.19 g/mol. Its IUPAC name is 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate.

Molecular Properties

Compound Name6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate
PubChem CID158359221
Molecular FormulaC59H69NO22
Molecular Weight1144.19 g/mol
Exact Mass1143.43
IUPAC Name6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCC(=O)OCC4OC(O)C(O)C(O)C4O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C59H69NO22/c1-30-36(27-59(74)51(81-53(71)35-22-14-9-15-23-35)49-57(6,38(63)26-39-58(49,29-76-39)82-32(3)62)50(69)47(77-31(2)61)42(30)56(59,4)5)78-55(73)48(43(33-18-10-7-11-19-33)60-52(70)34-20-12-8-13-21-34)80-41(65)25-17-16-24-40(64)75-28-37-44(66)45(67)46(68)54(72)79-37/h7-15,18-23,36-39,43-49,51,54,63,66-68,72,74H,16-17,24-29H2,1-6H3,(H,60,70)/t36-,37?,38-,39+,43-,44?,45?,46?,47+,48+,49?,51?,54?,57+,58-,59+/m0/s1
InChIKeyVCMSSQZLGZSGTC-IZSBSANPSA-N
XLogP2.19
TPSA343.81 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.19
LogP ≤ 52.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(3-aminopropanoyloxy)-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 14060335
[(1S,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(4-oxopentanoyloxy)-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58019736
6-O-[1-benzamido-3-[[(10S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-ethenyl hexanedioate
CID 59961321
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(4-amino-4-oxobutanoyl)oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10123949
[(1S,2S,3R,4S,7R,9R,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163046750
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(2-methoxyacetyl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10011046
2-[2-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-2-oxoethoxy]acetic acid
CID 10418448
[4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 123898613
4-[[5-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-5-oxopentanoyl]amino]benzoic acid
CID 121338724
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10056654
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(5-oxohexanoylamino)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90131453
[(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-docosa-4,7,10,13,16,19-hexaenoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90758693

Frequently Asked Questions

What is the IUPAC name of 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate?
The IUPAC name of 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate (CID 158359221) is 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate.
What is the SMILES notation for 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate?
The canonical SMILES for 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCC(=O)OCC4OC(O)C(O)C(O)C4O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate?
The InChIKey is VCMSSQZLGZSGTC-IZSBSANPSA-N. The full InChI is InChI=1S/C59H69NO22/c1-30-36(27-59(74)51(81-53(71)35-22-14-9-15-23-35)49-57(6,38(63)26-39-58(49,29-76-39)82-32(3)62)50(69)47(77-31(2)61)42(30)56(59,4)5)78-55(73)48(43(33-18-10-7-11-19-33)60-52(70)34-20-12-8-13-21-34)80-41(65)25-17-16-24-40(64)75-28-37-44(66)45(67)46(68)54(72)79-37/h7-15,18-23,36-39,43-49,51,54,63,66-68,72,74H,16-17,24-29H2,1-6H3,(H,60,70)/t36-,37?,38-,39+,43-,44?,45?,46?,47+,48+,49?,51?,54?,57+,58-,59+/m0/s1.
What are the key properties of 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate?
6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate has a molecular weight of 1144.19 g/mol, XLogP of 2.19, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(1S,2R)-1-benzamido-3-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] hexanedioate is sourced from PubChem (CID 158359221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).