[(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

C41H49NO14 — CID 102316416

About [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

[(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (PubChem CID 102316416) has the molecular formula C41H49NO14 and a molecular weight of 779.84 g/mol. Its IUPAC name is [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• PubChem CID: 102316416
• Molecular Formula: C41H49NO14
• Molecular Weight: 779.84 g/mol
• Exact Mass: 779.32
• IUPAC Name: [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• SMILES: C=C1[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@]2(O)C[C@](C)(OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]2[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H49NO14/c1-22-17-18-39(7,8)36(55-38(49)29-16-13-19-42-20-29)31(47)33(52-25(4)44)23(2)32(51-24(3)43)30-35(54-37(48)28-14-11-10-12-15-28)40(9,56-27(6)46)21-41(30,50)34(22)53-26(5)45/h10-20,22,30-36,47,50H,2,21H2,1,3-9H3/b18-17+/t22-,30-,31+,32-,33-,34-,35+,36+,40+,41+/m1/s1
• InChIKey: GLYDSECXZWCLMS-KFTDVEGQSA-N
• XLogP: 3.85
• TPSA: 211.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.84
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The IUPAC name of [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (CID 102316416) is [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is C=C1[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@]2(O)C[C@](C)(OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]2[C@@H]1OC(C)=O.

What is the InChIKey of [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The InChIKey is GLYDSECXZWCLMS-KFTDVEGQSA-N. The full InChI is InChI=1S/C41H49NO14/c1-22-17-18-39(7,8)36(55-38(49)29-16-13-19-42-20-29)31(47)33(52-25(4)44)23(2)32(51-24(3)43)30-35(54-37(48)28-14-11-10-12-15-28)40(9,56-27(6)46)21-41(30,50)34(22)53-26(5)45/h10-20,22,30-36,47,50H,2,21H2,1,3-9H3/b18-17+/t22-,30-,31+,32-,33-,34-,35+,36+,40+,41+/m1/s1.

What are the key properties of [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

[(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate has a molecular weight of 779.84 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is sourced from PubChem (CID 102316416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).