[(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

C36H47NO12 — CID 162887975

IUPAC[(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
SMILESC=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C36H47NO12/c1-18(2)33(42)48-29-21(5)28(46-23(7)39)26-27(45-22(6)38)20(4)16-36(26,44)31(41)19(3)13-14-35(9,10)32(30(29)47-24(8)40)49-34(43)25-12-11-15-37-17-25/h11-15,17-20,26-30,32,44H,5,16H2,1-4,6-10H3/t19-,20+,26-,27+,28+,29+,30-,32-,36-/m1/s1
InChIKeyWYRIHPVOIRHPIG-HLAGPBEYSA-N
MW685.77 g/mol
LogP3.71
Rot. Bonds7

About [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

[(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (PubChem CID 162887975) has the molecular formula C36H47NO12 and a molecular weight of 685.77 g/mol. Its IUPAC name is [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
PubChem CID162887975
Molecular FormulaC36H47NO12
Molecular Weight685.77 g/mol
Exact Mass685.31
IUPAC Name[(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
SMILESC=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C36H47NO12/c1-18(2)33(42)48-29-21(5)28(46-23(7)39)26-27(45-22(6)38)20(4)16-36(26,44)31(41)19(3)13-14-35(9,10)32(30(29)47-24(8)40)49-34(43)25-12-11-15-37-17-25/h11-15,17-20,26-30,32,44H,5,16H2,1-4,6-10H3/t19-,20+,26-,27+,28+,29+,30-,32-,36-/m1/s1
InChIKeyWYRIHPVOIRHPIG-HLAGPBEYSA-N
XLogP3.71
TPSA181.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?
The IUPAC name of [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (CID 162887975) is [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?
The InChIKey is WYRIHPVOIRHPIG-HLAGPBEYSA-N. The full InChI is InChI=1S/C36H47NO12/c1-18(2)33(42)48-29-21(5)28(46-23(7)39)26-27(45-22(6)38)20(4)16-36(26,44)31(41)19(3)13-14-35(9,10)32(30(29)47-24(8)40)49-34(43)25-12-11-15-37-17-25/h11-15,17-20,26-30,32,44H,5,16H2,1-4,6-10H3/t19-,20+,26-,27+,28+,29+,30-,32-,36-/m1/s1.
What are the key properties of [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?
[(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate has a molecular weight of 685.77 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162887975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).