1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea

C31H49N3O6 — CID 146468708

About 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea

1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea (PubChem CID 146468708) has the molecular formula C31H49N3O6 and a molecular weight of 559.75 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea
• PubChem CID: 146468708
• Molecular Formula: C31H49N3O6
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.36
• IUPAC Name: 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea
• SMILES: CN(C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]2C[C@@H](O)[C@@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@@]32O)C1
• InChI: InChI=1S/C31H49N3O6/c1-29-8-6-22(33(3)28(37)32-10-11-34-12-14-39-15-13-34)17-21(29)4-5-24-25(29)18-26(35)30(2)23(7-9-31(24,30)38)20-16-27(36)40-19-20/h16,21-26,35,38H,4-15,17-19H2,1-3H3,(H,32,37)/t21-,22-,23-,24-,25-,26-,29-,30-,31-/m1/s1
• InChIKey: MOQLUMKSXKEQAN-JKCZEPGDSA-N
• XLogP: 2.56
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea (CID 146468708) is 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea is CN(C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]2C[C@@H](O)[C@@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@@]32O)C1.

What is the InChIKey of 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea?

The InChIKey is MOQLUMKSXKEQAN-JKCZEPGDSA-N. The full InChI is InChI=1S/C31H49N3O6/c1-29-8-6-22(33(3)28(37)32-10-11-34-12-14-39-15-13-34)17-21(29)4-5-24-25(29)18-26(35)30(2)23(7-9-31(24,30)38)20-16-27(36)40-19-20/h16,21-26,35,38H,4-15,17-19H2,1-3H3,(H,32,37)/t21-,22-,23-,24-,25-,26-,29-,30-,31-/m1/s1.

What are the key properties of 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea?

1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 559.75 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 146468708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).