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

C31H44O4 — CID 170607085

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

3-[(4R)-4-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]benzoic acid (PubChem CID 170607085) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 3-[(4R)-4-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[(4R)-4-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]benzoic acid
• PubChem CID: 170607085
• Molecular Formula: C31H44O4
• Molecular Weight: 480.69 g/mol
• Exact Mass: 480.32
• IUPAC Name: 3-[(4R)-4-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]benzoic acid
• SMILES: C[C@H](CCCOc1cccc(C(=O)O)c1)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C31H44O4/c1-20(6-5-17-35-24-8-4-7-21(18-24)29(33)34)26-11-12-27-25-10-9-22-19-23(32)13-15-30(22,2)28(25)14-16-31(26,27)3/h4,7-9,18,20,23,25-28,32H,5-6,10-17,19H2,1-3H3,(H,33,34)/t20-,23+,25?,26-,27?,28?,30+,31-/m1/s1
• InChIKey: PQORSWZLKRZLRP-JILWCQEXSA-N
• XLogP: 7.12
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.69
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4R)-4-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]benzoic acid (CID 170607085) is 3-[(4R)-4-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]benzoic acid.

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

The canonical SMILES for 3-[(4R)-4-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]benzoic acid is C[C@H](CCCOc1cccc(C(=O)O)c1)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is PQORSWZLKRZLRP-JILWCQEXSA-N. The full InChI is InChI=1S/C31H44O4/c1-20(6-5-17-35-24-8-4-7-21(18-24)29(33)34)26-11-12-27-25-10-9-22-19-23(32)13-15-30(22,2)28(25)14-16-31(26,27)3/h4,7-9,18,20,23,25-28,32H,5-6,10-17,19H2,1-3H3,(H,33,34)/t20-,23+,25?,26-,27?,28?,30+,31-/m1/s1.

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

3-[(4R)-4-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]benzoic acid has a molecular weight of 480.69 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-4-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]benzoic acid is sourced from PubChem (CID 170607085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).