[(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate

C44H58N2O12 — CID 71578153

About [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate

[(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate (PubChem CID 71578153) has the molecular formula C44H58N2O12 and a molecular weight of 806.95 g/mol. Its IUPAC name is [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate
• PubChem CID: 71578153
• Molecular Formula: C44H58N2O12
• Molecular Weight: 806.95 g/mol
• Exact Mass: 806.40
• IUPAC Name: [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate
• SMILES: CC(=O)OC/C1=C/[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C\C(C)(C)[C@H](OCc2cccnc2)[C@H](OCc2cccnc2)[C@H]1OCC(C)C
• InChI: InChI=1S/C44H58N2O12/c1-27(2)22-53-37-35(25-52-29(4)47)19-36-40(56-30(5)48)43(10,57-31(6)49)26-44(36,58-32(7)50)39(51)28(3)15-16-42(8,9)41(55-24-34-14-12-18-46-21-34)38(37)54-23-33-13-11-17-45-20-33/h11-21,27-28,36-38,40-41H,22-26H2,1-10H3/b16-15-,35-19-/t28-,36+,37+,38-,40-,41-,43-,44-/m1/s1
• InChIKey: JORYBGJUTKVRLR-GUHFUJDPSA-N
• XLogP: 5.85
• TPSA: 175.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.95
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate?

The IUPAC name of [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate (CID 71578153) is [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate.

What is the SMILES notation for [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate?

The canonical SMILES for [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate is CC(=O)OC/C1=C/[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C\C(C)(C)[C@H](OCc2cccnc2)[C@H](OCc2cccnc2)[C@H]1OCC(C)C.

What is the InChIKey of [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate?

The InChIKey is JORYBGJUTKVRLR-GUHFUJDPSA-N. The full InChI is InChI=1S/C44H58N2O12/c1-27(2)22-53-37-35(25-52-29(4)47)19-36-40(56-30(5)48)43(10,57-31(6)49)26-44(36,58-32(7)50)39(51)28(3)15-16-42(8,9)41(55-24-34-14-12-18-46-21-34)38(37)54-23-33-13-11-17-45-20-33/h11-21,27-28,36-38,40-41H,22-26H2,1-10H3/b16-15-,35-19-/t28-,36+,37+,38-,40-,41-,43-,44-/m1/s1.

What are the key properties of [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate?

[(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate has a molecular weight of 806.95 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,5R,6E,9S,10S,11S,12Z,13aS)-1,2,3a-triacetyloxy-2,5,8,8-tetramethyl-11-(2-methylpropoxy)-4-oxo-9,10-bis(pyridin-3-ylmethoxy)-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-12-yl]methyl acetate is sourced from PubChem (CID 71578153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).