[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate

C50H65N3O15 — CID 71515349

IUPAC[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate
SMILESCO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)N3CCNCC3)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C50H65N3O15/c1-28-32(64-43(57)38(65-45(59)53-23-21-51-22-24-53)36(30-17-13-11-14-18-30)52-44(58)68-46(3,4)5)26-50(60)41(66-42(56)31-19-15-12-16-20-31)39-48(8,40(55)37(62-10)35(28)47(50,6)7)33(61-9)25-34-49(39,27-63-34)67-29(2)54/h11-20,32-34,36-39,41,51,60H,21-27H2,1-10H3,(H,52,58)/t32-,33-,34+,36-,37+,38+,39-,41-,48+,49-,50+/m0/s1
InChIKeyOVNLALXLZMFZSQ-NEXPNGNHSA-N
MW948.08 g/mol
LogP4.62
Rot. Bonds11

About [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate

[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate (PubChem CID 71515349) has the molecular formula C50H65N3O15 and a molecular weight of 948.08 g/mol. Its IUPAC name is [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate
PubChem CID71515349
Molecular FormulaC50H65N3O15
Molecular Weight948.08 g/mol
Exact Mass947.44
IUPAC Name[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate
SMILESCO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)N3CCNCC3)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C50H65N3O15/c1-28-32(64-43(57)38(65-45(59)53-23-21-51-22-24-53)36(30-17-13-11-14-18-30)52-44(58)68-46(3,4)5)26-50(60)41(66-42(56)31-19-15-12-16-20-31)39-48(8,40(55)37(62-10)35(28)47(50,6)7)33(61-9)25-34-49(39,27-63-34)67-29(2)54/h11-20,32-34,36-39,41,51,60H,21-27H2,1-10H3,(H,52,58)/t32-,33-,34+,36-,37+,38+,39-,41-,48+,49-,50+/m0/s1
InChIKeyOVNLALXLZMFZSQ-NEXPNGNHSA-N
XLogP4.62
TPSA223.79 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.08
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate with MolForge

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Related Compounds

[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate
CID 71515350
[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 4-propylpiperazine-1-carboxylate
CID 71512068
[(1S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 134694677
[(1R,2S,3S,4R,7S,9R,10S,12S,15S)-4-acetyloxy-1-hydroxy-15-[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124929094
[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90443587
2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]acetic acid
CID 126635602
[(1S,2S,3R,4S,7R,10S,12S,15S)-4-acetyloxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-propanoyloxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 66602274
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2-methylpropyl acetate
CID 71732123
[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158681328
[(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58371292
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 167292671
[(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 57411089

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate?
The IUPAC name of [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate (CID 71515349) is [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate.
What is the SMILES notation for [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate?
The canonical SMILES for [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate is CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)N3CCNCC3)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.
What is the InChIKey of [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate?
The InChIKey is OVNLALXLZMFZSQ-NEXPNGNHSA-N. The full InChI is InChI=1S/C50H65N3O15/c1-28-32(64-43(57)38(65-45(59)53-23-21-51-22-24-53)36(30-17-13-11-14-18-30)52-44(58)68-46(3,4)5)26-50(60)41(66-42(56)31-19-15-12-16-20-31)39-48(8,40(55)37(62-10)35(28)47(50,6)7)33(61-9)25-34-49(39,27-63-34)67-29(2)54/h11-20,32-34,36-39,41,51,60H,21-27H2,1-10H3,(H,52,58)/t32-,33-,34+,36-,37+,38+,39-,41-,48+,49-,50+/m0/s1.
What are the key properties of [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate?
[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate has a molecular weight of 948.08 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate is sourced from PubChem (CID 71515349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).