[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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

C69H91NO18 — CID 166534457

IUPAC[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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
SMILESCCCCCCCCCCCCCCCCCC1OC[C@H](COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)C4[C@](C)(C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](O)C[C@H]2OC[C@@]42OC(C)=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C69H91NO18/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38-54-80-41-50(84-54)42-81-65(78)86-58(56(47-32-25-22-26-33-47)70-62(75)48-34-27-23-28-35-48)64(77)85-51-40-69(79)61(87-63(76)49-36-29-24-30-37-49)59-67(7,52(73)39-53-68(59,43-82-53)88-46(4)72)60(74)57(83-45(3)71)55(44(51)2)66(69,5)6/h22-30,32-37,50-54,56-59,61,73,79H,8-21,31,38-43H2,1-7H3,(H,70,75)/t50-,51+,52+,53-,54?,56+,57-,58-,59?,61?,67-,68+,69-/m1/s1
InChIKeyFALRTOLPBCXIRL-CETSOONBSA-N
MW1222.48 g/mol
LogP10.90
Rot. Bonds29

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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 (PubChem CID 166534457) has the molecular formula C69H91NO18 and a molecular weight of 1222.48 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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.

Molecular Properties

Compound Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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
PubChem CID166534457
Molecular FormulaC69H91NO18
Molecular Weight1222.48 g/mol
Exact Mass1221.62
IUPAC Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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
SMILESCCCCCCCCCCCCCCCCCC1OC[C@H](COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)C4[C@](C)(C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](O)C[C@H]2OC[C@@]42OC(C)=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C69H91NO18/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38-54-80-41-50(84-54)42-81-65(78)86-58(56(47-32-25-22-26-33-47)70-62(75)48-34-27-23-28-35-48)64(77)85-51-40-69(79)61(87-63(76)49-36-29-24-30-37-49)59-67(7,52(73)39-53-68(59,43-82-53)88-46(4)72)60(74)57(83-45(3)71)55(44(51)2)66(69,5)6/h22-30,32-37,50-54,56-59,61,73,79H,8-21,31,38-43H2,1-7H3,(H,70,75)/t50-,51+,52+,53-,54?,56+,57-,58-,59?,61?,67-,68+,69-/m1/s1
InChIKeyFALRTOLPBCXIRL-CETSOONBSA-N
XLogP10.90
TPSA255.05 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.48
LogP ≤ 510.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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 with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 167292101
[(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-heptadeca-2,4,6,8,10,12,14,16-octaynyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-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 166436475
[(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-3-phenyl-2-trioctylsilyloxypropanoyl]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 90308350
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-docosoxy-2-oxoethoxy)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 24863262
3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid
CID 89417549
[(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
[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-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 159853180
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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?
The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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 166534457) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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.
What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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?
The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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 is CCCCCCCCCCCCCCCCCC1OC[C@H](COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)C4[C@](C)(C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](O)C[C@H]2OC[C@@]42OC(C)=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)O1.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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?
The InChIKey is FALRTOLPBCXIRL-CETSOONBSA-N. The full InChI is InChI=1S/C69H91NO18/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38-54-80-41-50(84-54)42-81-65(78)86-58(56(47-32-25-22-26-33-47)70-62(75)48-34-27-23-28-35-48)64(77)85-51-40-69(79)61(87-63(76)49-36-29-24-30-37-49)59-67(7,52(73)39-53-68(59,43-82-53)88-46(4)72)60(74)57(83-45(3)71)55(44(51)2)66(69,5)6/h22-30,32-37,50-54,56-59,61,73,79H,8-21,31,38-43H2,1-7H3,(H,70,75)/t50-,51+,52+,53-,54?,56+,57-,58-,59?,61?,67-,68+,69-/m1/s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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?
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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 has a molecular weight of 1222.48 g/mol, XLogP of 10.90, 29 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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 is sourced from PubChem (CID 166534457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).