3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan

C23H35NO6 — CID 163140969

About 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan

3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan (PubChem CID 163140969) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan.

Molecular Properties

• Compound Name: 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan
• PubChem CID: 163140969
• Molecular Formula: C23H35NO6
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.25
• IUPAC Name: 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan
• SMILES: CC12CCC(O[NH+]([O-])O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O
• InChI: InChI=1S/C23H35NO6/c1-21-8-5-16(30-24(27)28)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)29-13-14/h11,15-19,24,26-27H,3-10,12-13H2,1-2H3
• InChIKey: JTTDDOMONGGOMP-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 103.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan?

The IUPAC name of 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan (CID 163140969) is 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan.

What is the SMILES notation for 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan?

The canonical SMILES for 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan is CC12CCC(O[NH+]([O-])O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O.

What is the InChIKey of 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan?

The InChIKey is JTTDDOMONGGOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6/c1-21-8-5-16(30-24(27)28)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)29-13-14/h11,15-19,24,26-27H,3-10,12-13H2,1-2H3.

What are the key properties of 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan?

3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan has a molecular weight of 421.53 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan is sourced from PubChem (CID 163140969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).