1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate

C57H79NO19 — CID 85229904

About 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate

1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate (PubChem CID 85229904) has the molecular formula C57H79NO19 and a molecular weight of 1082.25 g/mol. Its IUPAC name is 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate
• PubChem CID: 85229904
• Molecular Formula: C57H79NO19
• Molecular Weight: 1082.25 g/mol
• Exact Mass: 1081.52
• IUPAC Name: 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate
• SMILES: COC1CC(OC2CCC3(C)C4CC(OC(=O)C=Cc5ccccc5)C5(C)C(O)(C(C)OC(=O)c6cccnc6)CCC5(O)C4(O)C=CC3(O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1
• InChI: InChI=1S/C57H79NO19/c1-31-45(60)49(69-9)46(61)51(72-31)77-48-33(3)71-44(27-39(48)68-8)76-47-32(2)70-43(26-38(47)67-7)74-37-19-20-52(5)40-28-41(75-42(59)18-17-35-14-11-10-12-15-35)53(6)55(64,34(4)73-50(62)36-16-13-25-58-30-36)23-24-57(53,66)56(40,65)22-21-54(52,63)29-37/h10-18,21-22,25,30-34,37-41,43-49,51,60-61,63-66H,19-20,23-24,26-29H2,1-9H3
• InChIKey: FLLGLCWIZCEXOS-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 269.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.25
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate?

The IUPAC name of 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate (CID 85229904) is 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate.

What is the SMILES notation for 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate?

The canonical SMILES for 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate is COC1CC(OC2CCC3(C)C4CC(OC(=O)C=Cc5ccccc5)C5(C)C(O)(C(C)OC(=O)c6cccnc6)CCC5(O)C4(O)C=CC3(O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1.

What is the InChIKey of 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate?

The InChIKey is FLLGLCWIZCEXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H79NO19/c1-31-45(60)49(69-9)46(61)51(72-31)77-48-33(3)71-44(27-39(48)68-8)76-47-32(2)70-43(26-38(47)67-7)74-37-19-20-52(5)40-28-41(75-42(59)18-17-35-14-11-10-12-15-35)53(6)55(64,34(4)73-50(62)36-16-13-25-58-30-36)23-24-57(53,66)56(40,65)22-21-54(52,63)29-37/h10-18,21-22,25,30-34,37-41,43-49,51,60-61,63-66H,19-20,23-24,26-29H2,1-9H3.

What are the key properties of 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate?

1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate has a molecular weight of 1082.25 g/mol, XLogP of 3.69, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 85229904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).