[1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

C44H52N2O15 — CID 85404540

About [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

[1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (PubChem CID 85404540) has the molecular formula C44H52N2O15 and a molecular weight of 848.90 g/mol. Its IUPAC name is [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• PubChem CID: 85404540
• Molecular Formula: C44H52N2O15
• Molecular Weight: 848.90 g/mol
• Exact Mass: 848.34
• IUPAC Name: [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• SMILES: C=C1C(OC(C)=O)C(OC(C)=O)C(OC(=O)c2cccnc2)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(=O)c3cccnc3)C(OC(C)=O)C2C1OC(=O)C(C)C
• InChI: InChI=1S/C44H52N2O15/c1-23(2)39(52)58-33-25(4)34(55-26(5)47)35(56-27(6)48)38(59-40(53)30-14-12-18-45-20-30)42(9,10)17-16-24(3)36(51)44(60-29(8)50)22-43(11,37(32(33)44)57-28(7)49)61-41(54)31-15-13-19-46-21-31/h12-21,23-24,32-35,37-38H,4,22H2,1-3,5-11H3
• InChIKey: CWRPLMHGZHSFHZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 226.95 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.90
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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 [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The IUPAC name of [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (CID 85404540) is [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

What is the SMILES notation for [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The canonical SMILES for [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is C=C1C(OC(C)=O)C(OC(C)=O)C(OC(=O)c2cccnc2)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(=O)c3cccnc3)C(OC(C)=O)C2C1OC(=O)C(C)C.

What is the InChIKey of [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The InChIKey is CWRPLMHGZHSFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O15/c1-23(2)39(52)58-33-25(4)34(55-26(5)47)35(56-27(6)48)38(59-40(53)30-14-12-18-45-20-30)42(9,10)17-16-24(3)36(51)44(60-29(8)50)22-43(11,37(32(33)44)57-28(7)49)61-41(54)31-15-13-19-46-21-31/h12-21,23-24,32-35,37-38H,4,22H2,1-3,5-11H3.

What are the key properties of [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

[1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate has a molecular weight of 848.90 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is sourced from PubChem (CID 85404540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).