[(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea

C31H47N3O9 — CID 172983301

About [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea

[(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea (PubChem CID 172983301) has the molecular formula C31H47N3O9 and a molecular weight of 605.73 g/mol. Its IUPAC name is [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea.

Molecular Properties

• Compound Name: [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea
• PubChem CID: 172983301
• Molecular Formula: C31H47N3O9
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.33
• IUPAC Name: [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea
• SMILES: CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O
• InChI: InChI=1S/C31H47N3O9/c1-17-26(36)23(40-3)13-25(42-17)43-19-4-9-29(16-33-34-27(32)37)21-5-8-28(2)20(18-12-24(35)41-15-18)7-11-31(28,39)22(21)6-10-30(29,38)14-19/h12,16-17,19-23,25-26,36,38-39H,4-11,13-15H2,1-3H3,(H3,32,34,37)/b33-16+/t17-,19+,20-,21-,22+,23+,25-,26+,28+,29-,30-,31-/m0/s1
• InChIKey: OSNNWVJFVLNOBQ-DUIUYQQLSA-N
• XLogP: 1.89
• TPSA: 182.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea?

The IUPAC name of [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea (CID 172983301) is [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea.

What is the SMILES notation for [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea?

The canonical SMILES for [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea is CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O.

What is the InChIKey of [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea?

The InChIKey is OSNNWVJFVLNOBQ-DUIUYQQLSA-N. The full InChI is InChI=1S/C31H47N3O9/c1-17-26(36)23(40-3)13-25(42-17)43-19-4-9-29(16-33-34-27(32)37)21-5-8-28(2)20(18-12-24(35)41-15-18)7-11-31(28,39)22(21)6-10-30(29,38)14-19/h12,16-17,19-23,25-26,36,38-39H,4-11,13-15H2,1-3H3,(H3,32,34,37)/b33-16+/t17-,19+,20-,21-,22+,23+,25-,26+,28+,29-,30-,31-/m0/s1.

What are the key properties of [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea?

[(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea has a molecular weight of 605.73 g/mol, XLogP of 1.89, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea is sourced from PubChem (CID 172983301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).