2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane

C24H40O4 — CID 144643325

About 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane

2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane (PubChem CID 144643325) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane.

Molecular Properties

• Compound Name: 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane
• PubChem CID: 144643325
• Molecular Formula: C24H40O4
• Molecular Weight: 392.58 g/mol
• Exact Mass: 392.29
• IUPAC Name: 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane
• SMILES: CC12CC[C@@H](OCC(=O)O)C=C1CCC1C2CCC2(C)C(O)CCC12.CCC
• InChI: InChI=1S/C21H32O4.C3H8/c1-20-9-7-14(25-12-19(23)24)11-13(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20;1-3-2/h11,14-18,22H,3-10,12H2,1-2H3,(H,23,24);3H2,1-2H3/t14-,15?,16?,17?,18?,20?,21?;/m1./s1
• InChIKey: QREOZWFEMPKETG-UYZCJABYSA-N
• XLogP: 5.20
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane?

The IUPAC name of 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane (CID 144643325) is 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane.

What is the SMILES notation for 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane?

The canonical SMILES for 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane is CC12CC[C@@H](OCC(=O)O)C=C1CCC1C2CCC2(C)C(O)CCC12.CCC.

What is the InChIKey of 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane?

The InChIKey is QREOZWFEMPKETG-UYZCJABYSA-N. The full InChI is InChI=1S/C21H32O4.C3H8/c1-20-9-7-14(25-12-19(23)24)11-13(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20;1-3-2/h11,14-18,22H,3-10,12H2,1-2H3,(H,23,24);3H2,1-2H3/t14-,15?,16?,17?,18?,20?,21?;/m1./s1.

What are the key properties of 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane?

2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane has a molecular weight of 392.58 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid;propane is sourced from PubChem (CID 144643325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).