[(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

C68H89NO18 — CID 167292101

IUPAC[(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
SMILESCCCCCCCCCCCCCCCCCC1OC[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]3OC(=O)c3ccccc3)[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C68H89NO18/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-54-79-40-50(83-54)41-80-65(77)85-58(56(47-31-24-21-25-32-47)69-62(74)48-33-26-22-27-34-48)64(76)84-51-39-67(78)44(3)55(43(51)2)57(82-45(4)70)60(73)66(6)52(72)38-53-68(42-81-53,87-46(5)71)59(66)61(67)86-63(75)49-35-28-23-29-36-49/h21-29,31-36,44,50-54,56-59,61,72,78H,7-20,30,37-42H2,1-6H3,(H,69,74)/t44?,50-,51-,52-,53+,54?,56-,57+,58+,59-,61-,66+,67-,68-/m0/s1
InChIKeyMFVZGRZJDSHODY-CTVUBXFSSA-N
MW1208.45 g/mol
LogP10.51
Rot. Bonds29

About [(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

[(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 (PubChem CID 167292101) has the molecular formula C68H89NO18 and a molecular weight of 1208.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167292101
Molecular FormulaC68H89NO18
Molecular Weight1208.45 g/mol
Exact Mass1207.61
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCCCC1OC[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]3OC(=O)c3ccccc3)[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C68H89NO18/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-54-79-40-50(83-54)41-80-65(77)85-58(56(47-31-24-21-25-32-47)69-62(74)48-33-26-22-27-34-48)64(76)84-51-39-67(78)44(3)55(43(51)2)57(82-45(4)70)60(73)66(6)52(72)38-53-68(42-81-53,87-46(5)71)59(66)61(67)86-63(75)49-35-28-23-29-36-49/h21-29,31-36,44,50-54,56-59,61,72,78H,7-20,30,37-42H2,1-6H3,(H,69,74)/t44?,50-,51-,52-,53+,54?,56-,57+,58+,59-,61-,66+,67-,68-/m0/s1
InChIKeyMFVZGRZJDSHODY-CTVUBXFSSA-N
XLogP10.51
TPSA255.05 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.45
LogP ≤ 510.51
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,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 with MolForge

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Related Compounds

[(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
[(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
[(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,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-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,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,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,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
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCCCC1OC[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]3OC(=O)c3ccccc3)[C@]3(OC(C)=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)-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?
The InChIKey is MFVZGRZJDSHODY-CTVUBXFSSA-N. The full InChI is InChI=1S/C68H89NO18/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-54-79-40-50(83-54)41-80-65(77)85-58(56(47-31-24-21-25-32-47)69-62(74)48-33-26-22-27-34-48)64(76)84-51-39-67(78)44(3)55(43(51)2)57(82-45(4)70)60(73)66(6)52(72)38-53-68(42-81-53,87-46(5)71)59(66)61(67)86-63(75)49-35-28-23-29-36-49/h21-29,31-36,44,50-54,56-59,61,72,78H,7-20,30,37-42H2,1-6H3,(H,69,74)/t44?,50-,51-,52-,53+,54?,56-,57+,58+,59-,61-,66+,67-,68-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1208.45 g/mol, XLogP of 10.51, 29 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167292101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).