[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

C40H51NO13 — CID 163186729

About [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (PubChem CID 163186729) has the molecular formula C40H51NO13 and a molecular weight of 753.84 g/mol. Its IUPAC name is [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• PubChem CID: 163186729
• Molecular Formula: C40H51NO13
• Molecular Weight: 753.84 g/mol
• Exact Mass: 753.34
• IUPAC Name: [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• SMILES: C=C1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
• InChI: InChI=1S/C40H51NO13/c1-12-21(3)34(44)52-31-24(6)30(51-26(8)43)28-29(50-25(7)42)23(5)19-40(28,49)37(47)39(11,48)17-16-38(9,10)33(32(31)53-35(45)22(4)13-2)54-36(46)27-15-14-18-41-20-27/h12-18,20,23,28-33,48-49H,6,19H2,1-5,7-11H3/b17-16+,21-12-,22-13-/t23-,28+,29-,30-,31-,32+,33+,39+,40+/m0/s1
• InChIKey: NJSSYEQVBPQYFC-XNCQKDOJSA-N
• XLogP: 4.09
• TPSA: 201.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.84
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The IUPAC name of [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (CID 163186729) is [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is C=C1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@](C)(O)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,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The InChIKey is NJSSYEQVBPQYFC-XNCQKDOJSA-N. The full InChI is InChI=1S/C40H51NO13/c1-12-21(3)34(44)52-31-24(6)30(51-26(8)43)28-29(50-25(7)42)23(5)19-40(28,49)37(47)39(11,48)17-16-38(9,10)33(32(31)53-35(45)22(4)13-2)54-36(46)27-15-14-18-41-20-27/h12-18,20,23,28-33,48-49H,6,19H2,1-5,7-11H3/b17-16+,21-12-,22-13-/t23-,28+,29-,30-,31-,32+,33+,39+,40+/m0/s1.

What are the key properties of [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate has a molecular weight of 753.84 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is sourced from PubChem (CID 163186729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).