1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one

C32H42N2O6S — CID 67681794

About 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one

1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one (PubChem CID 67681794) has the molecular formula C32H42N2O6S and a molecular weight of 582.76 g/mol. Its IUPAC name is 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one
• PubChem CID: 67681794
• Molecular Formula: C32H42N2O6S
• Molecular Weight: 582.76 g/mol
• Exact Mass: 582.28
• IUPAC Name: 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one
• SMILES: C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)N4CCNC4=O)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C32H42N2O6S/c1-32-20-27(30-25-12-8-23(35)19-22(25)7-11-26(30)28(32)13-14-29(32)36)21-5-9-24(10-6-21)40-17-3-2-4-18-41(38,39)34-16-15-33-31(34)37/h5-6,8-10,12,19,26-30,35-36H,2-4,7,11,13-18,20H2,1H3,(H,33,37)/t26-,27+,28-,29-,30+,32-/m0/s1
• InChIKey: AWZVWBPRYIKBJZ-LHFWKWSXSA-N
• XLogP: 4.91
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one?

The IUPAC name of 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one (CID 67681794) is 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one.

What is the SMILES notation for 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one?

The canonical SMILES for 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one is C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)N4CCNC4=O)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.

What is the InChIKey of 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one?

The InChIKey is AWZVWBPRYIKBJZ-LHFWKWSXSA-N. The full InChI is InChI=1S/C32H42N2O6S/c1-32-20-27(30-25-12-8-23(35)19-22(25)7-11-26(30)28(32)13-14-29(32)36)21-5-9-24(10-6-21)40-17-3-2-4-18-41(38,39)34-16-15-33-31(34)37/h5-6,8-10,12,19,26-30,35-36H,2-4,7,11,13-18,20H2,1H3,(H,33,37)/t26-,27+,28-,29-,30+,32-/m0/s1.

What are the key properties of 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one?

1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one has a molecular weight of 582.76 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]imidazolidin-2-one is sourced from PubChem (CID 67681794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).