[(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate

C46H66N2O6+2 — CID 10153629

About [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate

[(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate (PubChem CID 10153629) has the molecular formula C46H66N2O6+2 and a molecular weight of 743.04 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate
• PubChem CID: 10153629
• Molecular Formula: C46H66N2O6+2
• Molecular Weight: 743.04 g/mol
• Exact Mass: 742.49
• IUPAC Name: [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate
• SMILES: C=C(C)C1CC[C@]2(COC(=O)C[n+]3ccccc3CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C[n+]6ccccc6CO)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C46H66N2O6/c1-31(2)34-16-21-46(30-53-39(51)26-47-24-10-8-12-32(47)28-49)23-22-44(6)35(41(34)46)14-15-37-43(5)19-18-38(42(3,4)36(43)17-20-45(37,44)7)54-40(52)27-48-25-11-9-13-33(48)29-50/h8-13,24-25,34-38,41,49-50H,1,14-23,26-30H2,2-7H3/q+2/t34?,35?,36?,37?,38-,41?,43-,44+,45+,46+/m0/s1
• InChIKey: MESBNNROHCZIJK-YSYUFBGJSA-N
• XLogP: 7.06
• TPSA: 100.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.04
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate (CID 10153629) is [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate is C=C(C)C1CC[C@]2(COC(=O)C[n+]3ccccc3CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C[n+]6ccccc6CO)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate?

The InChIKey is MESBNNROHCZIJK-YSYUFBGJSA-N. The full InChI is InChI=1S/C46H66N2O6/c1-31(2)34-16-21-46(30-53-39(51)26-47-24-10-8-12-32(47)28-49)23-22-44(6)35(41(34)46)14-15-37-43(5)19-18-38(42(3,4)36(43)17-20-45(37,44)7)54-40(52)27-48-25-11-9-13-33(48)29-50/h8-13,24-25,34-38,41,49-50H,1,14-23,26-30H2,2-7H3/q+2/t34?,35?,36?,37?,38-,41?,43-,44+,45+,46+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate?

[(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate has a molecular weight of 743.04 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 10153629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).