5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C40H60N2O15 — CID 89034255

About 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 89034255) has the molecular formula C40H60N2O15 and a molecular weight of 808.92 g/mol. Its IUPAC name is 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 89034255
• Molecular Formula: C40H60N2O15
• Molecular Weight: 808.92 g/mol
• Exact Mass: 808.40
• IUPAC Name: 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: CC1O[C@@H](O[C@H]2CC[C@]3(/C=N/N4CCOCC4)[C@H]4CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C(O)C(O)[C@H]1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C40H60N2O15/c1-21-34(57-36-32(48)30(46)29(45)27(18-43)56-36)31(47)33(49)35(54-21)55-23-5-10-38(20-41-42-13-15-52-16-14-42)25-6-9-37(2)24(22-3-4-28(44)53-19-22)8-12-40(37,51)26(25)7-11-39(38,50)17-23/h3-4,19-21,23-27,29-36,43,45-51H,5-18H2,1-2H3/b41-20+/t21?,23-,24+,25-,26+,27?,29+,30?,31?,32?,33?,34-,35-,36-,37+,38-,39-,40-/m0/s1
• InChIKey: FSWVPOUQMGKQMF-HRZGFJSGSA-N
• XLogP: -0.67
• TPSA: 253.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.92
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The IUPAC name of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 89034255) is 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

What is the SMILES notation for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The canonical SMILES for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is CC1O[C@@H](O[C@H]2CC[C@]3(/C=N/N4CCOCC4)[C@H]4CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C(O)C(O)[C@H]1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O.

What is the InChIKey of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The InChIKey is FSWVPOUQMGKQMF-HRZGFJSGSA-N. The full InChI is InChI=1S/C40H60N2O15/c1-21-34(57-36-32(48)30(46)29(45)27(18-43)56-36)31(47)33(49)35(54-21)55-23-5-10-38(20-41-42-13-15-52-16-14-42)25-6-9-37(2)24(22-3-4-28(44)53-19-22)8-12-40(37,51)26(25)7-11-39(38,50)17-23/h3-4,19-21,23-27,29-36,43,45-51H,5-18H2,1-2H3/b41-20+/t21?,23-,24+,25-,26+,27?,29+,30?,31?,32?,33?,34-,35-,36-,37+,38-,39-,40-/m0/s1.

What are the key properties of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 808.92 g/mol, XLogP of -0.67, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-[(E)-morpholin-4-yliminomethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 89034255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).