[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate

C71H110O29 — CID 100973888

About [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate

[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate (PubChem CID 100973888) has the molecular formula C71H110O29 and a molecular weight of 1427.63 g/mol. Its IUPAC name is [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate
• PubChem CID: 100973888
• Molecular Formula: C71H110O29
• Molecular Weight: 1427.63 g/mol
• Exact Mass: 1426.71
• IUPAC Name: [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-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](C)O[C@@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5[C@@H](OC)C[C@H](O[C@H]6CC[C@]7(C)[C@H]8C[C@@H](OC(=O)/C=C\c9ccccc9)[C@@]9(C)[C@](O)(CC[C@@]9(O)C(C)O)[C@]8(O)C=C[C@@]7(O)C6)O[C@@H]5C)O[C@@H]4C)C[C@H]3OC)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/C71H110O29/c1-34-58(42(83-9)27-50(88-34)93-41-21-22-66(7)47-31-48(95-49(74)20-19-40-17-15-14-16-18-40)67(8)69(80,39(6)73)25-26-71(67,82)70(47,81)24-23-68(66,79)32-41)96-51-28-43(84-10)59(35(2)89-51)97-52-29-44(85-11)60(36(3)90-52)98-53-30-45(86-12)61(37(4)91-53)99-65-57(78)63(87-13)62(38(5)92-65)100-64-56(77)55(76)54(75)46(33-72)94-64/h14-20,23-24,34-39,41-48,50-65,72-73,75-82H,21-22,25-33H2,1-13H3/b20-19-/t34-,35-,36-,37-,38-,39?,41+,42+,43+,44-,45-,46-,47-,48-,50+,51+,52+,53+,54-,55+,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71-/m1/s1
• InChIKey: IEHFJVZCZCXVON-GOSXHRKASA-N
• XLogP: 1.33
• TPSA: 385.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.63
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

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,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate?

The IUPAC name of [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate (CID 100973888) is [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate.

What is the SMILES notation for [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate?

The canonical SMILES for [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-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](C)O[C@@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5[C@@H](OC)C[C@H](O[C@H]6CC[C@]7(C)[C@H]8C[C@@H](OC(=O)/C=C\c9ccccc9)[C@@]9(C)[C@](O)(CC[C@@]9(O)C(C)O)[C@]8(O)C=C[C@@]7(O)C6)O[C@@H]5C)O[C@@H]4C)C[C@H]3OC)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,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate?

The InChIKey is IEHFJVZCZCXVON-GOSXHRKASA-N. The full InChI is InChI=1S/C71H110O29/c1-34-58(42(83-9)27-50(88-34)93-41-21-22-66(7)47-31-48(95-49(74)20-19-40-17-15-14-16-18-40)67(8)69(80,39(6)73)25-26-71(67,82)70(47,81)24-23-68(66,79)32-41)96-51-28-43(84-10)59(35(2)89-51)97-52-29-44(85-11)60(36(3)90-52)98-53-30-45(86-12)61(37(4)91-53)99-65-57(78)63(87-13)62(38(5)92-65)100-64-56(77)55(76)54(75)46(33-72)94-64/h14-20,23-24,34-39,41-48,50-65,72-73,75-82H,21-22,25-33H2,1-13H3/b20-19-/t34-,35-,36-,37-,38-,39?,41+,42+,43+,44-,45-,46-,47-,48-,50+,51+,52+,53+,54-,55+,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71-/m1/s1.

What are the key properties of [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate?

[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate has a molecular weight of 1427.63 g/mol, XLogP of 1.33, 22 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 100973888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).