[(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C53H69NO16 — CID 155409561

IUPAC[(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCO[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](CC(=O)COCC(=O)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2OC
InChIInChI=1S/C53H69NO16/c1-29(2)36(57)27-65-26-34(56)23-35(41(32-19-15-13-16-20-32)54-48(61)70-49(5,6)7)47(60)67-37-25-53(62)45(68-46(59)33-21-17-14-18-22-33)43-51(10,44(58)42(64-12)40(30(37)3)50(53,8)9)38(63-11)24-39-52(43,28-66-39)69-31(4)55/h13-22,29,35,37-39,41-43,45,62H,23-28H2,1-12H3,(H,54,61)/t35-,37+,38+,39?,41+,42-,43?,45?,51-,52+,53-/m1/s1
InChIKeySLSNOKLBJLPSBZ-LZEQVDPWSA-N
MW976.13 g/mol
LogP6.02
Rot. Bonds17

About [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 155409561) has the molecular formula C53H69NO16 and a molecular weight of 976.13 g/mol. Its IUPAC name is [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID155409561
Molecular FormulaC53H69NO16
Molecular Weight976.13 g/mol
Exact Mass975.46
IUPAC Name[(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCO[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](CC(=O)COCC(=O)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2OC
InChIInChI=1S/C53H69NO16/c1-29(2)36(57)27-65-26-34(56)23-35(41(32-19-15-13-16-20-32)54-48(61)70-49(5,6)7)47(60)67-37-25-53(62)45(68-46(59)33-21-17-14-18-22-33)43-51(10,44(58)42(64-12)40(30(37)3)50(53,8)9)38(63-11)24-39-52(43,28-66-39)69-31(4)55/h13-22,29,35,37-39,41-43,45,62H,23-28H2,1-12H3,(H,54,61)/t35-,37+,38+,39?,41+,42-,43?,45?,51-,52+,53-/m1/s1
InChIKeySLSNOKLBJLPSBZ-LZEQVDPWSA-N
XLogP6.02
TPSA225.59 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.13
LogP ≤ 56.02
H-Bond Donors ≤ 52
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 [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-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,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
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,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
[(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
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(1-hydroxy-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 156596640
[(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
[(1S,2S,3R,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;amino hexanoate
CID 86656196
[(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
[(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,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(3S)-2-[2-[2-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157340890
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10876685

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 155409561) is [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-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,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CO[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](CC(=O)COCC(=O)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2OC.
What is the InChIKey of [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is SLSNOKLBJLPSBZ-LZEQVDPWSA-N. The full InChI is InChI=1S/C53H69NO16/c1-29(2)36(57)27-65-26-34(56)23-35(41(32-19-15-13-16-20-32)54-48(61)70-49(5,6)7)47(60)67-37-25-53(62)45(68-46(59)33-21-17-14-18-22-33)43-51(10,44(58)42(64-12)40(30(37)3)50(53,8)9)38(63-11)24-39-52(43,28-66-39)69-31(4)55/h13-22,29,35,37-39,41-43,45,62H,23-28H2,1-12H3,(H,54,61)/t35-,37+,38+,39?,41+,42-,43?,45?,51-,52+,53-/m1/s1.
What are the key properties of [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 976.13 g/mol, XLogP of 6.02, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R)-5-(3-methyl-2-oxobutoxy)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-4-oxopentanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 155409561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).