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

C28H46N2O6S2 — CID 58715321

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

[(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate (PubChem CID 58715321) has the molecular formula C28H46N2O6S2 and a molecular weight of 570.82 g/mol. Its IUPAC name is [(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate.

Molecular Properties

• Compound Name: [(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate
• PubChem CID: 58715321
• Molecular Formula: C28H46N2O6S2
• Molecular Weight: 570.82 g/mol
• Exact Mass: 570.28
• IUPAC Name: [(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate
• SMILES: CCCCCN(CCCCC)S(=O)(=O)O[C@@H]1CCC2C3CCc4cc(OSOON)ccc4C3CC[C@@]21C
• InChI: InChI=1S/C28H46N2O6S2/c1-4-6-8-18-30(19-9-7-5-2)38(31,32)34-27-15-14-26-25-12-10-21-20-22(33-37-36-35-29)11-13-23(21)24(25)16-17-28(26,27)3/h11,13,20,24-27H,4-10,12,14-19,29H2,1-3H3/t24?,25?,26?,27-,28+/m1/s1
• InChIKey: UHCMLKBCHPTUJX-LPJFGIBUSA-N
• XLogP: 6.62
• TPSA: 100.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.82
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate (CID 58715321) is [(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate.

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

The canonical SMILES for [(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate is CCCCCN(CCCCC)S(=O)(=O)O[C@@H]1CCC2C3CCc4cc(OSOON)ccc4C3CC[C@@]21C.

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

The InChIKey is UHCMLKBCHPTUJX-LPJFGIBUSA-N. The full InChI is InChI=1S/C28H46N2O6S2/c1-4-6-8-18-30(19-9-7-5-2)38(31,32)34-27-15-14-26-25-12-10-21-20-22(33-37-36-35-29)11-13-23(21)24(25)16-17-28(26,27)3/h11,13,20,24-27H,4-10,12,14-19,29H2,1-3H3/t24?,25?,26?,27-,28+/m1/s1.

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

[(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate has a molecular weight of 570.82 g/mol, XLogP of 6.62, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17R)-3-aminoperoxysulfanyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate is sourced from PubChem (CID 58715321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).