[(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

C43H44N2O12 — CID 100918174

IUPAC[(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
SMILESC=C(C)[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@]23C(O)O[C@@](C)([C@@H](OC(=O)c4cccnc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@H]2OC(C)=O)[C@H]13
InChIInChI=1S/C43H44N2O12/c1-23(2)30-16-17-31(53-36(48)27-12-8-7-9-13-27)43-34(30)41(6,57-40(43)51)39(55-38(50)29-15-11-19-45-22-29)42(56-26(5)47)20-24(3)33(32(42)35(43)52-25(4)46)54-37(49)28-14-10-18-44-21-28/h7-19,21-22,24,30-35,39-40,51H,1,20H2,2-6H3/t24-,30+,31+,32+,33-,34-,35+,39+,40?,41+,42+,43-/m0/s1
InChIKeyLVWVAPVLBVCRDR-BKMYYSGGSA-N
MW780.83 g/mol
LogP4.83
Rot. Bonds9

About [(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

[(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 (PubChem CID 100918174) has the molecular formula C43H44N2O12 and a molecular weight of 780.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID100918174
Molecular FormulaC43H44N2O12
Molecular Weight780.83 g/mol
Exact Mass780.29
IUPAC Name[(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
SMILESC=C(C)[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@]23C(O)O[C@@](C)([C@@H](OC(=O)c4cccnc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@H]2OC(C)=O)[C@H]13
InChIInChI=1S/C43H44N2O12/c1-23(2)30-16-17-31(53-36(48)27-12-8-7-9-13-27)43-34(30)41(6,57-40(43)51)39(55-38(50)29-15-11-19-45-22-29)42(56-26(5)47)20-24(3)33(32(42)35(43)52-25(4)46)54-37(49)28-14-10-18-44-21-28/h7-19,21-22,24,30-35,39-40,51H,1,20H2,2-6H3/t24-,30+,31+,32+,33-,34-,35+,39+,40?,41+,42+,43-/m0/s1
InChIKeyLVWVAPVLBVCRDR-BKMYYSGGSA-N
XLogP4.83
TPSA186.74 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.83
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(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
[(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate
CID 23280820
[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate
CID 102429905
[2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate
CID 73109100
(3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate
CID 162949486
(12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate
CID 14828964
[(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,3S,4R,6S,8R,9R,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-8-(1-pyridin-3-ylethenoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 162832264

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@]23C(O)O[C@@](C)([C@@H](OC(=O)c4cccnc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@H]2OC(C)=O)[C@H]13.
What is the InChIKey of [(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?
The InChIKey is LVWVAPVLBVCRDR-BKMYYSGGSA-N. The full InChI is InChI=1S/C43H44N2O12/c1-23(2)30-16-17-31(53-36(48)27-12-8-7-9-13-27)43-34(30)41(6,57-40(43)51)39(55-38(50)29-15-11-19-45-22-29)42(56-26(5)47)20-24(3)33(32(42)35(43)52-25(4)46)54-37(49)28-14-10-18-44-21-28/h7-19,21-22,24,30-35,39-40,51H,1,20H2,2-6H3/t24-,30+,31+,32+,33-,34-,35+,39+,40?,41+,42+,43-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 780.83 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 100918174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).