[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate

C59H81NO16 — CID 167292522

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate
SMILESCCCCCCCC/C=C\CCCCCCC[C@H]1OC[C@H](COC(=O)O[C@@H](C(=O)O[C@H]2C[C@]3(O)C(C)C(=C2C)[C@@H](OC(C)=O)C(=O)[C@@]2(C)[C@H]([C@@H]3O)[C@]3(O)CO[C@@H]3C[C@@H]2O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C59H81NO16/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-31-46-70-34-42(74-46)35-71-56(67)76-50(48(40-27-22-20-23-28-40)60-54(65)41-29-24-21-25-30-41)55(66)75-43-33-58(68)38(3)47(37(43)2)49(73-39(4)61)52(63)57(5)44(62)32-45-59(69,36-72-45)51(57)53(58)64/h13-14,20-25,27-30,38,42-46,48-51,53,62,64,68-69H,6-12,15-19,26,31-36H2,1-5H3,(H,60,65)/b14-13-/t38?,42-,43+,44+,45-,46+,48+,49-,50-,51+,53+,57-,58+,59+/m1/s1
InChIKeySSNGLYKUFGKLRF-LMYXBFQDSA-N
MW1060.29 g/mol
LogP7.85
Rot. Bonds25

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate (PubChem CID 167292522) has the molecular formula C59H81NO16 and a molecular weight of 1060.29 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate
PubChem CID167292522
Molecular FormulaC59H81NO16
Molecular Weight1060.29 g/mol
Exact Mass1059.56
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate
SMILESCCCCCCCC/C=C\CCCCCCC[C@H]1OC[C@H](COC(=O)O[C@@H](C(=O)O[C@H]2C[C@]3(O)C(C)C(=C2C)[C@@H](OC(C)=O)C(=O)[C@@]2(C)[C@H]([C@@H]3O)[C@]3(O)CO[C@@H]3C[C@@H]2O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C59H81NO16/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-31-46-70-34-42(74-46)35-71-56(67)76-50(48(40-27-22-20-23-28-40)60-54(65)41-29-24-21-25-30-41)55(66)75-43-33-58(68)38(3)47(37(43)2)49(73-39(4)61)52(63)57(5)44(62)32-45-59(69,36-72-45)51(57)53(58)64/h13-14,20-25,27-30,38,42-46,48-51,53,62,64,68-69H,6-12,15-19,26,31-36H2,1-5H3,(H,60,65)/b14-13-/t38?,42-,43+,44+,45-,46+,48+,49-,50-,51+,53+,57-,58+,59+/m1/s1
InChIKeySSNGLYKUFGKLRF-LMYXBFQDSA-N
XLogP7.85
TPSA242.91 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.29
LogP ≤ 57.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate (CID 167292522) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate is CCCCCCCC/C=C\CCCCCCC[C@H]1OC[C@H](COC(=O)O[C@@H](C(=O)O[C@H]2C[C@]3(O)C(C)C(=C2C)[C@@H](OC(C)=O)C(=O)[C@@]2(C)[C@H]([C@@H]3O)[C@]3(O)CO[C@@H]3C[C@@H]2O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)O1.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate?
The InChIKey is SSNGLYKUFGKLRF-LMYXBFQDSA-N. The full InChI is InChI=1S/C59H81NO16/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-31-46-70-34-42(74-46)35-71-56(67)76-50(48(40-27-22-20-23-28-40)60-54(65)41-29-24-21-25-30-41)55(66)75-43-33-58(68)38(3)47(37(43)2)49(73-39(4)61)52(63)57(5)44(62)32-45-59(69,36-72-45)51(57)53(58)64/h13-14,20-25,27-30,38,42-46,48-51,53,62,64,68-69H,6-12,15-19,26,31-36H2,1-5H3,(H,60,65)/b14-13-/t38?,42-,43+,44+,45-,46+,48+,49-,50-,51+,53+,57-,58+,59+/m1/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate has a molecular weight of 1060.29 g/mol, XLogP of 7.85, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-[[(2S,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoate is sourced from PubChem (CID 167292522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).