[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate

C36H45NO10 — CID 162999148

IUPAC[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
SMILESC=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@]23CO[C@](C)(C(=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CCC)[C@H]4[C@@H]2OC(=O)CCC)[C@H]13
InChIInChI=1S/C36H45NO10/c1-8-11-26(39)45-29-21(5)17-36(47-22(6)38)28(29)31(46-27(40)12-9-2)35-19-43-34(7,33(36)42)30(35)24(20(3)4)14-15-25(35)44-32(41)23-13-10-16-37-18-23/h10,13-16,18,21,24-25,28-31H,3,8-9,11-12,17,19H2,1-2,4-7H3/t21-,24+,25+,28-,29-,30-,31-,34-,35-,36+/m0/s1
InChIKeyOKKRJJBVQCDYGQ-JUGZWHNJSA-N
MW651.75 g/mol
LogP4.72
Rot. Bonds10

About [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate

[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate (PubChem CID 162999148) has the molecular formula C36H45NO10 and a molecular weight of 651.75 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
PubChem CID162999148
Molecular FormulaC36H45NO10
Molecular Weight651.75 g/mol
Exact Mass651.30
IUPAC Name[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
SMILESC=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@]23CO[C@](C)(C(=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CCC)[C@H]4[C@@H]2OC(=O)CCC)[C@H]13
InChIInChI=1S/C36H45NO10/c1-8-11-26(39)45-29-21(5)17-36(47-22(6)38)28(29)31(46-27(40)12-9-2)35-19-43-34(7,33(36)42)30(35)24(20(3)4)14-15-25(35)44-32(41)23-13-10-16-37-18-23/h10,13-16,18,21,24-25,28-31H,3,8-9,11-12,17,19H2,1-2,4-7H3/t21-,24+,25+,28-,29-,30-,31-,34-,35-,36+/m0/s1
InChIKeyOKKRJJBVQCDYGQ-JUGZWHNJSA-N
XLogP4.72
TPSA144.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-8-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 134728686
[(1R,2S,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-14-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] pyridine-3-carboxylate
CID 57390090
[2,7-diacetyloxy-5,9-dimethyl-11-prop-1-en-2-yl-4-propoxy-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 3765875
[1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
CID 85372637
[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7-diacetyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 100918175
[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7-diacetyloxy-14-benzoyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate
CID 100918174
[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate
CID 100931028
[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
CID 12041105
[(1S,2S,3aR,5R,6Z,9R,11R,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 131851680
[(1R,3S,4R,6R,8R,10R,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-8-yl] pyridine-3-carboxylate
CID 11250852
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate?
The IUPAC name of [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate (CID 162999148) is [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate is C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@]23CO[C@](C)(C(=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CCC)[C@H]4[C@@H]2OC(=O)CCC)[C@H]13.
What is the InChIKey of [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate?
The InChIKey is OKKRJJBVQCDYGQ-JUGZWHNJSA-N. The full InChI is InChI=1S/C36H45NO10/c1-8-11-26(39)45-29-21(5)17-36(47-22(6)38)28(29)31(46-27(40)12-9-2)35-19-43-34(7,33(36)42)30(35)24(20(3)4)14-15-25(35)44-32(41)23-13-10-16-37-18-23/h10,13-16,18,21,24-25,28-31H,3,8-9,11-12,17,19H2,1-2,4-7H3/t21-,24+,25+,28-,29-,30-,31-,34-,35-,36+/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate?
[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate has a molecular weight of 651.75 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162999148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).