[(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate

C70H103NO25 — CID 162977593

About [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate

[(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate (PubChem CID 162977593) has the molecular formula C70H103NO25 and a molecular weight of 1358.58 g/mol. Its IUPAC name is [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
• PubChem CID: 162977593
• Molecular Formula: C70H103NO25
• Molecular Weight: 1358.58 g/mol
• Exact Mass: 1357.68
• IUPAC Name: [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
• SMILES: CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(O)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@H](C)OC(=O)c3cccnc3)C2)O[C@H](C)[C@@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C70H103NO25/c1-36-60(93-54-30-46(82-9)61(37(2)86-54)94-55-31-47(83-10)62(38(3)87-55)95-56-32-48(84-11)63(39(4)88-56)96-65-59(76)58(75)57(74)49(35-72)91-65)45(81-8)29-53(85-36)90-44-22-23-66(6)43(28-44)21-24-69(79)50(66)33-51(92-52(73)20-19-41-16-13-12-14-17-41)67(7)68(78,25-26-70(67,69)80)40(5)89-64(77)42-18-15-27-71-34-42/h12-20,27,34,36-40,43-51,53-63,65,72,74-76,78-80H,21-26,28-33,35H2,1-11H3/t36-,37-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49+,50+,51-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,65-,66-,67-,68+,69+,70+/m1/s1
• InChIKey: RIGMOJZGBOJERZ-ZZYVFTATSA-N
• XLogP: 4.19
• TPSA: 336.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?

The IUPAC name of [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate (CID 162977593) is [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate.

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

The canonical SMILES for [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate is CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(O)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@H](C)OC(=O)c3cccnc3)C2)O[C@H](C)[C@@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1.

What is the InChIKey of [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?

The InChIKey is RIGMOJZGBOJERZ-ZZYVFTATSA-N. The full InChI is InChI=1S/C70H103NO25/c1-36-60(93-54-30-46(82-9)61(37(2)86-54)94-55-31-47(83-10)62(38(3)87-55)95-56-32-48(84-11)63(39(4)88-56)96-65-59(76)58(75)57(74)49(35-72)91-65)45(81-8)29-53(85-36)90-44-22-23-66(6)43(28-44)21-24-69(79)50(66)33-51(92-52(73)20-19-41-16-13-12-14-17-41)67(7)68(78,25-26-70(67,69)80)40(5)89-64(77)42-18-15-27-71-34-42/h12-20,27,34,36-40,43-51,53-63,65,72,74-76,78-80H,21-26,28-33,35H2,1-11H3/t36-,37-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49+,50+,51-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,65-,66-,67-,68+,69+,70+/m1/s1.

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

[(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate has a molecular weight of 1358.58 g/mol, XLogP of 4.19, 21 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3R,5R,8S,9S,10R,12R,13R,14S,17R)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate is sourced from PubChem (CID 162977593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).