(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C50H81NO10 — CID 157136871

About (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 157136871) has the molecular formula C50H81NO10 and a molecular weight of 856.19 g/mol. Its IUPAC name is (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 157136871
• Molecular Formula: C50H81NO10
• Molecular Weight: 856.19 g/mol
• Exact Mass: 855.59
• IUPAC Name: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: COCCCC(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C.COCCN(C)C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C25H41NO5.C25H40O5/c1-15(26(4)10-11-31-5)16-7-9-25(30)18-12-20(27)19-13-21(28)22(29)14-23(19,2)17(18)6-8-24(16,25)3;1-15(6-5-11-30-4)16-8-10-25(29)18-12-20(26)19-13-21(27)22(28)14-23(19,2)17(18)7-9-24(16,25)3/h12,15-17,19,21-22,28-30H,6-11,13-14H2,1-5H3;12,15-17,19,21-22,27-29H,5-11,13-14H2,1-4H3/t2*15?,16-,17?,19+,21-,22+,23-,24-,25-/m11/s1
• InChIKey: AJSMGUJWDFUIBZ-YOZKNBDWSA-N
• XLogP: 5.41
• TPSA: 177.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	856.19
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 157136871) is (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is COCCCC(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C.COCCN(C)C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C.

What is the InChIKey of (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is AJSMGUJWDFUIBZ-YOZKNBDWSA-N. The full InChI is InChI=1S/C25H41NO5.C25H40O5/c1-15(26(4)10-11-31-5)16-7-9-25(30)18-12-20(27)19-13-21(28)22(29)14-23(19,2)17(18)6-8-24(16,25)3;1-15(6-5-11-30-4)16-8-10-25(29)18-12-20(26)19-13-21(27)22(28)14-23(19,2)17(18)7-9-24(16,25)3/h12,15-17,19,21-22,28-30H,6-11,13-14H2,1-5H3;12,15-17,19,21-22,27-29H,5-11,13-14H2,1-4H3/t2*15?,16-,17?,19+,21-,22+,23-,24-,25-/m11/s1.

What are the key properties of (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 856.19 g/mol, XLogP of 5.41, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 157136871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).