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

C58H88O20 — CID 10558144

About [(3S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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 10558144) has the molecular formula C58H88O20 and a molecular weight of 1105.32 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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: 10558144
• Molecular Formula: C58H88O20
• Molecular Weight: 1105.32 g/mol
• Exact Mass: 1104.59
• IUPAC Name: [(3S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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@H](C)O)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C58H88O20/c1-30-47(61)52(69-11)48(62)53(73-30)78-51-33(4)72-46(28-40(51)68-10)77-50-32(3)71-45(27-39(50)67-9)76-49-31(2)70-44(26-38(49)66-8)74-37-20-21-54(6)36(25-37)19-22-57(64)41(54)29-42(75-43(60)18-17-35-15-13-12-14-16-35)55(7)56(63,34(5)59)23-24-58(55,57)65/h12-19,30-34,37-42,44-53,59,61-65H,20-29H2,1-11H3/b18-17+/t30-,31-,32-,33-,34+,37+,38+,39+,40-,41-,42-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57+,58-/m1/s1
• InChIKey: IIOPSEVNHNVNNB-NUKUTNBSSA-N
• XLogP: 4.00
• TPSA: 258.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.32
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	6
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,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate (CID 10558144) is [(3S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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@H](C)O)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 [(3S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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 IIOPSEVNHNVNNB-NUKUTNBSSA-N. The full InChI is InChI=1S/C58H88O20/c1-30-47(61)52(69-11)48(62)53(73-30)78-51-33(4)72-46(28-40(51)68-10)77-50-32(3)71-45(27-39(50)67-9)76-49-31(2)70-44(26-38(49)66-8)74-37-20-21-54(6)36(25-37)19-22-57(64)41(54)29-42(75-43(60)18-17-35-15-13-12-14-16-35)55(7)56(63,34(5)59)23-24-58(55,57)65/h12-19,30-34,37-42,44-53,59,61-65H,20-29H2,1-11H3/b18-17+/t30-,31-,32-,33-,34+,37+,38+,39+,40-,41-,42-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57+,58-/m1/s1.

What are the key properties of [(3S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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 1105.32 g/mol, XLogP of 4.00, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-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 10558144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).