[(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate

C28H35NO6 — CID 163186732

IUPAC[(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3cccnc3)[C@@H]1[C@@H]1O[C@@]1(C)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C
InChIInChI=1S/C28H35NO6/c1-15-12-20-19(26(20,4)5)9-10-27(6)24(35-27)21-22(33-25(32)18-8-7-11-29-14-18)16(2)13-28(21,23(15)31)34-17(3)30/h7-8,11-12,14,16,19-22,24H,9-10,13H2,1-6H3/b15-12+/t16-,19-,20+,21+,22-,24-,27-,28+/m0/s1
InChIKeyLDSYBWFFZOMEHD-UFKQJXIRSA-N
MW481.59 g/mol
LogP4.30
Rot. Bonds3

About [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate

[(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate (PubChem CID 163186732) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate
PubChem CID163186732
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name[(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3cccnc3)[C@@H]1[C@@H]1O[C@@]1(C)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C
InChIInChI=1S/C28H35NO6/c1-15-12-20-19(26(20,4)5)9-10-27(6)24(35-27)21-22(33-25(32)18-8-7-11-29-14-18)16(2)13-28(21,23(15)31)34-17(3)30/h7-8,11-12,14,16,19-22,24H,9-10,13H2,1-6H3/b15-12+/t16-,19-,20+,21+,22-,24-,27-,28+/m0/s1
InChIKeyLDSYBWFFZOMEHD-UFKQJXIRSA-N
XLogP4.30
TPSA95.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

[(1R,2R,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate
CID 164613769
[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 163035949
(16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl) benzoate
CID 75053672
[(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 162818484
[(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate
CID 53355692
[(1R,3E,5R,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate
CID 155539877
[(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
CID 146158132
[(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
CID 162924501
[(2R,3S,3'E,5'R,7'S,11'R,12'R,14'S)-1',11'-diacetyloxy-3,3',6',6',14'-pentamethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
CID 146573636
[1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
CID 171329299
[(1'R,2R,3'E,5'R,7'S,11'R,12'S,13'R,14'R)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
CID 125182886
[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
CID 11238221

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate (CID 163186732) is [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate is CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3cccnc3)[C@@H]1[C@@H]1O[C@@]1(C)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C.
What is the InChIKey of [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate?
The InChIKey is LDSYBWFFZOMEHD-UFKQJXIRSA-N. The full InChI is InChI=1S/C28H35NO6/c1-15-12-20-19(26(20,4)5)9-10-27(6)24(35-27)21-22(33-25(32)18-8-7-11-29-14-18)16(2)13-28(21,23(15)31)34-17(3)30/h7-8,11-12,14,16,19-22,24H,9-10,13H2,1-6H3/b15-12+/t16-,19-,20+,21+,22-,24-,27-,28+/m0/s1.
What are the key properties of [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate?
[(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate is sourced from PubChem (CID 163186732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).