[(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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 162901890

About [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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

[(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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 162901890) has the molecular formula C57H79NO19 and a molecular weight of 1082.25 g/mol. Its IUPAC name is [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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: [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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: 162901890
• Molecular Formula: C57H79NO19
• Molecular Weight: 1082.25 g/mol
• Exact Mass: 1081.52
• IUPAC Name: [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](OC(=O)C=Cc7ccccc7)[C@@]7(C)[C@](O)(CC[C@@]7(O)[C@H](C)OC(=O)c7cccnc7)[C@]6(O)C=C[C@@]5(O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
• 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/t31-,32-,33-,34+,37+,38+,39+,40-,41-,43+,44+,45-,46-,47-,48-,49+,51+,52-,53-,54-,55-,56+,57-/m1/s1
• InChIKey: FLLGLCWIZCEXOS-GBRJEMRTSA-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 [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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 [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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 162901890) is [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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 [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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 [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](OC(=O)C=Cc7ccccc7)[C@@]7(C)[C@](O)(CC[C@@]7(O)[C@H](C)OC(=O)c7cccnc7)[C@]6(O)C=C[C@@]5(O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O.

What is the InChIKey of [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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-GBRJEMRTSA-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/t31-,32-,33-,34+,37+,38+,39+,40-,41-,43+,44+,45-,46-,47-,48-,49+,51+,52-,53-,54-,55-,56+,57-/m1/s1.

What are the key properties of [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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?

[(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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 [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-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 162901890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).