3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol

C26H47NOS — CID 142007515

About 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol

3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol (PubChem CID 142007515) has the molecular formula C26H47NOS and a molecular weight of 421.74 g/mol. Its IUPAC name is 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol.

Molecular Properties

• Compound Name: 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol
• PubChem CID: 142007515
• Molecular Formula: C26H47NOS
• Molecular Weight: 421.74 g/mol
• Exact Mass: 421.34
• IUPAC Name: 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol
• SMILES: CC12CCC3C(CCC4C[C@H](OCCCS)CCC43C)C1CCC2CCCCN
• InChI: InChI=1S/C26H47NOS/c1-25-14-12-24-22(23(25)10-8-19(25)6-3-4-15-27)9-7-20-18-21(28-16-5-17-29)11-13-26(20,24)2/h19-24,29H,3-18,27H2,1-2H3/t19?,20?,21-,22?,23?,24?,25?,26?/m1/s1
• InChIKey: MWTBTMBVVGDBEH-LXHMEZPDSA-N
• XLogP: 6.48
• TPSA: 35.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.74
LogP ≤ 5	6.48
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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol?

The IUPAC name of 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol (CID 142007515) is 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol.

What is the SMILES notation for 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol?

The canonical SMILES for 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol is CC12CCC3C(CCC4C[C@H](OCCCS)CCC43C)C1CCC2CCCCN.

What is the InChIKey of 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol?

The InChIKey is MWTBTMBVVGDBEH-LXHMEZPDSA-N. The full InChI is InChI=1S/C26H47NOS/c1-25-14-12-24-22(23(25)10-8-19(25)6-3-4-15-27)9-7-20-18-21(28-16-5-17-29)11-13-26(20,24)2/h19-24,29H,3-18,27H2,1-2H3/t19?,20?,21-,22?,23?,24?,25?,26?/m1/s1.

What are the key properties of 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol?

3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol has a molecular weight of 421.74 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol is sourced from PubChem (CID 142007515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).