[17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

C30H41NO4S2 — CID 69206355

About [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

[17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 69206355) has the molecular formula C30H41NO4S2 and a molecular weight of 543.80 g/mol. Its IUPAC name is [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

• Compound Name: [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
• PubChem CID: 69206355
• Molecular Formula: C30H41NO4S2
• Molecular Weight: 543.80 g/mol
• Exact Mass: 543.25
• IUPAC Name: [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
• SMILES: CSc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C1CCC2(O)Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H41NO4S2/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-26(35-37(31,33)34)27(36-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,32H,8,11-15,18H2,1-5H3,(H2,31,33,34)
• InChIKey: FCTWATYKCCYZAI-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?

The IUPAC name of [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 69206355) is [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.

What is the SMILES notation for [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?

The canonical SMILES for [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is CSc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C1CCC2(O)Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?

The InChIKey is FCTWATYKCCYZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO4S2/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-26(35-37(31,33)34)27(36-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,32H,8,11-15,18H2,1-5H3,(H2,31,33,34).

What are the key properties of [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?

[17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 543.80 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 69206355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).