[(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate

C70H103NO20 — CID 44566381

About [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate

[(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate (PubChem CID 44566381) has the molecular formula C70H103NO20 and a molecular weight of 1278.58 g/mol. Its IUPAC name is [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
• PubChem CID: 44566381
• Molecular Formula: C70H103NO20
• Molecular Weight: 1278.58 g/mol
• Exact Mass: 1277.71
• IUPAC Name: [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
• SMILES: CO[C@H]1C[C@H](COC[C@@H]2[C@@H](C)O[C@@H](COC[C@H]3[C@@H](OC)C[C@H](COC[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)/C=C/c6ccccc6)[C@@]6(C)[C@]7(O)CC[C@@]6(O)[C@@H](C)OC(=O)c6cccnc6)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C70H103NO20/c1-41-53(38-82-35-50-29-57(79-9)54(42(2)85-50)39-84-37-52-31-59(81-11)64(73)44(4)87-52)56(78-8)30-51(86-41)36-83-40-55-43(3)88-63(32-58(55)80-10)90-49-22-23-66(6)48(28-49)21-24-69(76)60(66)33-61(91-62(72)20-19-46-16-13-12-14-17-46)67(7)68(75,25-26-70(67,69)77)45(5)89-65(74)47-18-15-27-71-34-47/h12-21,27,34,41-45,49-61,63-64,73,75-77H,22-26,28-33,35-40H2,1-11H3/b20-19+/t41-,42-,43-,44-,45-,49+,50-,51-,52-,53-,54-,55-,56+,57-,58+,59+,60-,61-,63+,64-,66+,67-,68-,69+,70-/m1/s1
• InChIKey: DKGCDJXGNXNFHF-AOHBUSHRSA-N
• XLogP: 7.16
• TPSA: 257.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.58
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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 [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?

The IUPAC name of [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate (CID 44566381) is [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate.

What is the SMILES notation for [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?

The canonical SMILES for [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate is CO[C@H]1C[C@H](COC[C@@H]2[C@@H](C)O[C@@H](COC[C@H]3[C@@H](OC)C[C@H](COC[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)/C=C/c6ccccc6)[C@@]6(C)[C@]7(O)CC[C@@]6(O)[C@@H](C)OC(=O)c6cccnc6)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O.

What is the InChIKey of [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?

The InChIKey is DKGCDJXGNXNFHF-AOHBUSHRSA-N. The full InChI is InChI=1S/C70H103NO20/c1-41-53(38-82-35-50-29-57(79-9)54(42(2)85-50)39-84-37-52-31-59(81-11)64(73)44(4)87-52)56(78-8)30-51(86-41)36-83-40-55-43(3)88-63(32-58(55)80-10)90-49-22-23-66(6)48(28-49)21-24-69(76)60(66)33-61(91-62(72)20-19-46-16-13-12-14-17-46)67(7)68(75,25-26-70(67,69)77)45(5)89-65(74)47-18-15-27-71-34-47/h12-21,27,34,41-45,49-61,63-64,73,75-77H,22-26,28-33,35-40H2,1-11H3/b20-19+/t41-,42-,43-,44-,45-,49+,50-,51-,52-,53-,54-,55-,56+,57-,58+,59+,60-,61-,63+,64-,66+,67-,68-,69+,70-/m1/s1.

What are the key properties of [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?

[(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate has a molecular weight of 1278.58 g/mol, XLogP of 7.16, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate is sourced from PubChem (CID 44566381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).