[(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

C40H45NO11 — CID 134728686

IUPAC[(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
SMILESC=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@@]23CO[C@@](C)([C@H](OC(=O)c4ccccc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]4[C@H]2OC(C)=O)[C@H]13
InChIInChI=1S/C40H45NO11/c1-8-30(44)50-32-23(4)19-40(52-25(6)43)31(32)34(48-24(5)42)39-21-47-38(7,37(40)51-35(45)26-13-10-9-11-14-26)33(39)28(22(2)3)16-17-29(39)49-36(46)27-15-12-18-41-20-27/h9-18,20,23,28-29,31-34,37H,2,8,19,21H2,1,3-7H3/t23-,28+,29+,31+,32-,33-,34+,37-,38+,39+,40+/m0/s1
InChIKeyFAIPNHMNCVVHLA-UXXSSWLWSA-N
MW715.80 g/mol
LogP5.21
Rot. Bonds9

About [(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

[(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 (PubChem CID 134728686) has the molecular formula C40H45NO11 and a molecular weight of 715.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134728686
Molecular FormulaC40H45NO11
Molecular Weight715.80 g/mol
Exact Mass715.30
IUPAC Name[(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
SMILESC=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@@]23CO[C@@](C)([C@H](OC(=O)c4ccccc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]4[C@H]2OC(C)=O)[C@H]13
InChIInChI=1S/C40H45NO11/c1-8-30(44)50-32-23(4)19-40(52-25(6)43)31(32)34(48-24(5)42)39-21-47-38(7,37(40)51-35(45)26-13-10-9-11-14-26)33(39)28(22(2)3)16-17-29(39)49-36(46)27-15-12-18-41-20-27/h9-18,20,23,28-29,31-34,37H,2,8,19,21H2,1,3-7H3/t23-,28+,29+,31+,32-,33-,34+,37-,38+,39+,40+/m0/s1
InChIKeyFAIPNHMNCVVHLA-UXXSSWLWSA-N
XLogP5.21
TPSA153.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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,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
[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate
CID 134133802
[(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
(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
[13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-9-(pyridine-3-carbonyloxy)-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] pyridine-3-carboxylate
CID 78117530
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate
CID 100942064

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@@]23CO[C@@](C)([C@H](OC(=O)c4ccccc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]4[C@H]2OC(C)=O)[C@H]13.
What is the InChIKey of [(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?
The InChIKey is FAIPNHMNCVVHLA-UXXSSWLWSA-N. The full InChI is InChI=1S/C40H45NO11/c1-8-30(44)50-32-23(4)19-40(52-25(6)43)31(32)34(48-24(5)42)39-21-47-38(7,37(40)51-35(45)26-13-10-9-11-14-26)33(39)28(22(2)3)16-17-29(39)49-36(46)27-15-12-18-41-20-27/h9-18,20,23,28-29,31-34,37H,2,8,19,21H2,1,3-7H3/t23-,28+,29+,31+,32-,33-,34+,37-,38+,39+,40+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 715.80 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134728686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).