2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid

C21H29NO5 — CID 87251936

About 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid

2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid (PubChem CID 87251936) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
• PubChem CID: 87251936
• Molecular Formula: C21H29NO5
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.20
• IUPAC Name: 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
• SMILES: C[C@]12CC(O)C(=NO)CC1=CC(CC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C21H29NO5/c1-20-6-5-14-19(13(20)3-4-17(20)24)11(8-18(25)26)7-12-9-15(22-27)16(23)10-21(12,14)2/h7,11,13-14,16,19,23,27H,3-6,8-10H2,1-2H3,(H,25,26)/t11?,13-,14-,16?,19-,20-,21-/m0/s1
• InChIKey: WYWMTFZLLVDVGJ-KNELGYAMSA-N
• XLogP: 3.02
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid?

The IUPAC name of 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid (CID 87251936) is 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid.

What is the SMILES notation for 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid?

The canonical SMILES for 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid is C[C@]12CC(O)C(=NO)CC1=CC(CC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid?

The InChIKey is WYWMTFZLLVDVGJ-KNELGYAMSA-N. The full InChI is InChI=1S/C21H29NO5/c1-20-6-5-14-19(13(20)3-4-17(20)24)11(8-18(25)26)7-12-9-15(22-27)16(23)10-21(12,14)2/h7,11,13-14,16,19,23,27H,3-6,8-10H2,1-2H3,(H,25,26)/t11?,13-,14-,16?,19-,20-,21-/m0/s1.

What are the key properties of 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid?

2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid is sourced from PubChem (CID 87251936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).