[(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

C53H86O20 — CID 101190500

About [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

[(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (PubChem CID 101190500) has the molecular formula C53H86O20 and a molecular weight of 1043.25 g/mol. Its IUPAC name is [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 101190500
• Molecular Formula: C53H86O20
• Molecular Weight: 1043.25 g/mol
• Exact Mass: 1042.57
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H]([C@@H](C)O)[C@@]12C
• InChI: InChI=1S/C53H86O20/c1-12-24(2)48(60)70-37-20-33-32(53(61)18-16-31(25(3)55)52(37,53)8)14-13-29-19-30(15-17-51(29,33)7)68-38-21-34(62-9)44(26(4)65-38)71-39-22-35(63-10)45(27(5)66-39)72-50-43(59)47(64-11)46(28(6)67-50)73-49-42(58)41(57)40(56)36(23-54)69-49/h12-13,25-28,30-47,49-50,54-59,61H,14-23H2,1-11H3/b24-12+/t25-,26-,27-,28-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41+,42-,43-,44+,45+,46-,47+,49+,50+,51+,52+,53+/m1/s1
• InChIKey: QBZWQNYRBXPUOO-UONUNHCOSA-N
• XLogP: 2.31
• TPSA: 269.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.25
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	7
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 [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (CID 101190500) is [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H]([C@@H](C)O)[C@@]12C.

What is the InChIKey of [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The InChIKey is QBZWQNYRBXPUOO-UONUNHCOSA-N. The full InChI is InChI=1S/C53H86O20/c1-12-24(2)48(60)70-37-20-33-32(53(61)18-16-31(25(3)55)52(37,53)8)14-13-29-19-30(15-17-51(29,33)7)68-38-21-34(62-9)44(26(4)65-38)71-39-22-35(63-10)45(27(5)66-39)72-50-43(59)47(64-11)46(28(6)67-50)73-49-42(58)41(57)40(56)36(23-54)69-49/h12-13,25-28,30-47,49-50,54-59,61H,14-23H2,1-11H3/b24-12+/t25-,26-,27-,28-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41+,42-,43-,44+,45+,46-,47+,49+,50+,51+,52+,53+/m1/s1.

What are the key properties of [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

[(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1043.25 g/mol, XLogP of 2.31, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,12R,13S,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 101190500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).