[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

C64H98O25 — CID 100973893

About [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate (PubChem CID 100973893) has the molecular formula C64H98O25 and a molecular weight of 1267.46 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 100973893
• Molecular Formula: C64H98O25
• Molecular Weight: 1267.46 g/mol
• Exact Mass: 1266.64
• IUPAC Name: [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• SMILES: CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[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(C)O)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C64H98O25/c1-31-53(86-47-27-40(76-9)54(32(2)80-47)87-48-28-41(77-10)55(33(3)81-48)88-59-52(71)57(78-11)56(34(4)82-59)89-58-51(70)50(69)49(68)42(30-65)84-58)39(75-8)26-46(79-31)83-38-20-21-60(6)37(25-38)19-22-63(73)43(60)29-44(85-45(67)18-17-36-15-13-12-14-16-36)61(7)62(72,35(5)66)23-24-64(61,63)74/h12-19,31-35,38-44,46-59,65-66,68-74H,20-30H2,1-11H3/b18-17+/t31-,32-,33-,34-,35?,38+,39+,40+,41-,42-,43-,44-,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63+,64-/m1/s1
• InChIKey: BEAJFYKIOOQNTB-SLMLZXQGSA-N
• XLogP: 1.82
• TPSA: 337.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.46
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

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 [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate (CID 100973893) is [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate.

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

The canonical SMILES for [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate is CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[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(C)O)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is BEAJFYKIOOQNTB-SLMLZXQGSA-N. The full InChI is InChI=1S/C64H98O25/c1-31-53(86-47-27-40(76-9)54(32(2)80-47)87-48-28-41(77-10)55(33(3)81-48)88-59-52(71)57(78-11)56(34(4)82-59)89-58-51(70)50(69)49(68)42(30-65)84-58)39(75-8)26-46(79-31)83-38-20-21-60(6)37(25-38)19-22-63(73)43(60)29-44(85-45(67)18-17-36-15-13-12-14-16-36)61(7)62(72,35(5)66)23-24-64(61,63)74/h12-19,31-35,38-44,46-59,65-66,68-74H,20-30H2,1-11H3/b18-17+/t31-,32-,33-,34-,35?,38+,39+,40+,41-,42-,43-,44-,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63+,64-/m1/s1.

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

[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 1267.46 g/mol, XLogP of 1.82, 19 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 100973893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).