(2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C78H93N7O24 — CID 155558432

IUPAC(2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCc4cn(CCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5ccc(O)cc5)nn4)[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/C78H93N7O24/c1-45-56(41-78(103)68(108-72(100)51-26-15-9-16-27-51)66-76(6,57(89)40-58-77(66,44-104-58)109-47(3)87)67(94)64(105-46(2)86)62(45)75(78,4)5)106-73(101)65(63(49-22-11-7-12-23-49)81-69(95)50-24-13-8-14-25-50)107-61(93)31-21-28-52-43-85(83-82-52)39-19-10-17-30-59(90)84(42-48-32-34-53(88)35-33-48)38-20-18-29-54(70(96)97)79-74(102)80-55(71(98)99)36-37-60(91)92/h7-9,11-16,22-27,32-35,43,54-58,63-66,68,88-89,103H,10,17-21,28-31,36-42,44H2,1-6H3,(H,81,95)(H,91,92)(H,96,97)(H,98,99)(H2,79,80,102)/t54-,55-,56-,57-,58+,63-,64+,65+,66-,68-,76+,77-,78+/m0/s1
InChIKeyMPWKHMXCYWIRMS-ORSZZVITSA-N
MW1512.63 g/mol
LogP6.44
Rot. Bonds35

About (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 155558432) has the molecular formula C78H93N7O24 and a molecular weight of 1512.63 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID155558432
Molecular FormulaC78H93N7O24
Molecular Weight1512.63 g/mol
Exact Mass1511.63
IUPAC Name(2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCc4cn(CCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5ccc(O)cc5)nn4)[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/C78H93N7O24/c1-45-56(41-78(103)68(108-72(100)51-26-15-9-16-27-51)66-76(6,57(89)40-58-77(66,44-104-58)109-47(3)87)67(94)64(105-46(2)86)62(45)75(78,4)5)106-73(101)65(63(49-22-11-7-12-23-49)81-69(95)50-24-13-8-14-25-50)107-61(93)31-21-28-52-43-85(83-82-52)39-19-10-17-30-59(90)84(42-48-32-34-53(88)35-33-48)38-20-18-29-54(70(96)97)79-74(102)80-55(71(98)99)36-37-60(91)92/h7-9,11-16,22-27,32-35,43,54-58,63-66,68,88-89,103H,10,17-21,28-31,36-42,44H2,1-6H3,(H,81,95)(H,91,92)(H,96,97)(H,98,99)(H2,79,80,102)/t54-,55-,56-,57-,58+,63-,64+,65+,66-,68-,76+,77-,78+/m0/s1
InChIKeyMPWKHMXCYWIRMS-ORSZZVITSA-N
XLogP6.44
TPSA451.64 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001512.63
LogP ≤ 56.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

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 (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

[(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,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
[(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
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,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
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
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
[(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
pentakis((3R)-3,7-bis(methylamino)heptan-2-one);[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(5-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 158219456
19-[4-[[4-[(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-4-oxobutanoyl]amino]phenyl]nonadecanoate;methane
CID 161497660
[(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 155558432) is (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCc4cn(CCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5ccc(O)cc5)nn4)[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 (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is MPWKHMXCYWIRMS-ORSZZVITSA-N. The full InChI is InChI=1S/C78H93N7O24/c1-45-56(41-78(103)68(108-72(100)51-26-15-9-16-27-51)66-76(6,57(89)40-58-77(66,44-104-58)109-47(3)87)67(94)64(105-46(2)86)62(45)75(78,4)5)106-73(101)65(63(49-22-11-7-12-23-49)81-69(95)50-24-13-8-14-25-50)107-61(93)31-21-28-52-43-85(83-82-52)39-19-10-17-30-59(90)84(42-48-32-34-53(88)35-33-48)38-20-18-29-54(70(96)97)79-74(102)80-55(71(98)99)36-37-60(91)92/h7-9,11-16,22-27,32-35,43,54-58,63-66,68,88-89,103H,10,17-21,28-31,36-42,44H2,1-6H3,(H,81,95)(H,91,92)(H,96,97)(H,98,99)(H2,79,80,102)/t54-,55-,56-,57-,58+,63-,64+,65+,66-,68-,76+,77-,78+/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1512.63 g/mol, XLogP of 6.44, 35 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[6-[4-[4-[(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-4-oxobutyl]triazol-1-yl]hexanoyl-[(4-hydroxyphenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155558432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).