(N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium

C31H36NO2S+ — CID 142116514

About (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium

(N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium (PubChem CID 142116514) has the molecular formula C31H36NO2S+ and a molecular weight of 486.70 g/mol. Its IUPAC name is (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium.

Molecular Properties

• Compound Name: (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium
• PubChem CID: 142116514
• Molecular Formula: C31H36NO2S+
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.25
• IUPAC Name: (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium
• SMILES: C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@H]2O[SH+]N(Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H35NO2S/c1-31-19-18-27-26-15-13-25(33)20-23(26)12-14-28(27)29(31)16-17-30(31)34-35-32(24-10-6-3-7-11-24)21-22-8-4-2-5-9-22/h2-11,13,15,20,27-30,33H,12,14,16-19,21H2,1H3/p+1/t27?,28?,29?,30-,31+/m1/s1
• InChIKey: RCSQNAFMUJIKIM-MFUSSJNISA-O
• XLogP: 6.99
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.70
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium?

The IUPAC name of (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium (CID 142116514) is (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium.

What is the SMILES notation for (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium?

The canonical SMILES for (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium is C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@H]2O[SH+]N(Cc1ccccc1)c1ccccc1.

What is the InChIKey of (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium?

The InChIKey is RCSQNAFMUJIKIM-MFUSSJNISA-O. The full InChI is InChI=1S/C31H35NO2S/c1-31-19-18-27-26-15-13-25(33)20-23(26)12-14-28(27)29(31)16-17-30(31)34-35-32(24-10-6-3-7-11-24)21-22-8-4-2-5-9-22/h2-11,13,15,20,27-30,33H,12,14,16-19,21H2,1H3/p+1/t27?,28?,29?,30-,31+/m1/s1.

What are the key properties of (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium?

(N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium has a molecular weight of 486.70 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (N-benzylanilino)-[[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]sulfanium is sourced from PubChem (CID 142116514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).