[2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid

C34H51NO8 — CID 143419375

About [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid

[2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid (PubChem CID 143419375) has the molecular formula C34H51NO8 and a molecular weight of 601.78 g/mol. Its IUPAC name is [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid.

Molecular Properties

• Compound Name: [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid
• PubChem CID: 143419375
• Molecular Formula: C34H51NO8
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.36
• IUPAC Name: [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid
• SMILES: C=C1C=CC2(C)C(=C1)CCC1C3CC(C)C(C(=O)COC(=O)CCCCON=O)C3(C)CC(O)C12C.CCCCC(=O)O
• InChI: InChI=1S/C29H41NO6.C5H10O2/c1-18-11-12-28(4)20(14-18)9-10-21-22-15-19(2)26(27(22,3)16-24(32)29(21,28)5)23(31)17-35-25(33)8-6-7-13-36-30-34;1-2-3-4-5(6)7/h11-12,14,19,21-22,24,26,32H,1,6-10,13,15-17H2,2-5H3;2-4H2,1H3,(H,6,7)
• InChIKey: OKGDDEKKYSRQSF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 139.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid?

The IUPAC name of [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid (CID 143419375) is [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid.

What is the SMILES notation for [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid?

The canonical SMILES for [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid is C=C1C=CC2(C)C(=C1)CCC1C3CC(C)C(C(=O)COC(=O)CCCCON=O)C3(C)CC(O)C12C.CCCCC(=O)O.

What is the InChIKey of [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid?

The InChIKey is OKGDDEKKYSRQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6.C5H10O2/c1-18-11-12-28(4)20(14-18)9-10-21-22-15-19(2)26(27(22,3)16-24(32)29(21,28)5)23(31)17-35-25(33)8-6-7-13-36-30-34;1-2-3-4-5(6)7/h11-12,14,19,21-22,24,26,32H,1,6-10,13,15-17H2,2-5H3;2-4H2,1H3,(H,6,7).

What are the key properties of [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid?

[2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid has a molecular weight of 601.78 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(11-hydroxy-9,10,13,16-tetramethyl-3-methylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-nitrosooxypentanoate;pentanoic acid is sourced from PubChem (CID 143419375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).