[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C49H55NO15 — CID 159075019

IUPAC[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CNC(=O)OCc4ccccc4)[C@@H](C)c4ccccc4)C[C@](O)(C(OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C49H55NO15/c1-27(31-18-12-8-13-19-31)39(63-36(53)24-50-45(58)60-25-30-16-10-7-11-17-30)44(57)62-33-23-49(59)42(64-43(56)32-20-14-9-15-21-32)40-47(6,41(55)38(54)37(28(33)2)46(49,4)5)34(52)22-35-48(40,26-61-35)65-29(3)51/h7-21,27,33-35,38-40,42,52,54,59H,22-26H2,1-6H3,(H,50,58)/t27-,33-,34-,35+,38+,39+,40-,42?,47+,48-,49-/m0/s1
InChIKeyKUVFQHCKXVZUTB-VUUOJLTOSA-N
MW897.97 g/mol
LogP4.27
Rot. Bonds12

About [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 159075019) has the molecular formula C49H55NO15 and a molecular weight of 897.97 g/mol. Its IUPAC name is [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID159075019
Molecular FormulaC49H55NO15
Molecular Weight897.97 g/mol
Exact Mass897.36
IUPAC Name[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CNC(=O)OCc4ccccc4)[C@@H](C)c4ccccc4)C[C@](O)(C(OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C49H55NO15/c1-27(31-18-12-8-13-19-31)39(63-36(53)24-50-45(58)60-25-30-16-10-7-11-17-30)44(57)62-33-23-49(59)42(64-43(56)32-20-14-9-15-21-32)40-47(6,41(55)38(54)37(28(33)2)46(49,4)5)34(52)22-35-48(40,26-61-35)65-29(3)51/h7-21,27,33-35,38-40,42,52,54,59H,22-26H2,1-6H3,(H,50,58)/t27-,33-,34-,35+,38+,39+,40-,42?,47+,48-,49-/m0/s1
InChIKeyKUVFQHCKXVZUTB-VUUOJLTOSA-N
XLogP4.27
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.97
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-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-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59050475
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118970755
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157298424
[(1S,2R,4R,7R,9S,10S,12R,15R)-4-acetyloxy-15-[(2S,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 140512016
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[(2S)-2-aminopropanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11804160
4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid
CID 160908690
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoyloxy)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10056185
[(1S,2S,4S,9S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 89429244
[(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 54365276
[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 140577252
[(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 176534549
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxohexanoyloxy)-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157430994

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 159075019) is [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CNC(=O)OCc4ccccc4)[C@@H](C)c4ccccc4)C[C@](O)(C(OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is KUVFQHCKXVZUTB-VUUOJLTOSA-N. The full InChI is InChI=1S/C49H55NO15/c1-27(31-18-12-8-13-19-31)39(63-36(53)24-50-45(58)60-25-30-16-10-7-11-17-30)44(57)62-33-23-49(59)42(64-43(56)32-20-14-9-15-21-32)40-47(6,41(55)38(54)37(28(33)2)46(49,4)5)34(52)22-35-48(40,26-61-35)65-29(3)51/h7-21,27,33-35,38-40,42,52,54,59H,22-26H2,1-6H3,(H,50,58)/t27-,33-,34-,35+,38+,39+,40-,42?,47+,48-,49-/m0/s1.
What are the key properties of [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 897.97 g/mol, XLogP of 4.27, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 159075019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).