(7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C33H54O2S — CID 154477226

About (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 154477226) has the molecular formula C33H54O2S and a molecular weight of 514.86 g/mol. Its IUPAC name is (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 154477226
• Molecular Formula: C33H54O2S
• Molecular Weight: 514.86 g/mol
• Exact Mass: 514.38
• IUPAC Name: (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: CCCCS(=O)(=O)CCCCCCCCCCC[C@@H]1Cc2ccccc2[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
• InChI: InChI=1S/C33H54O2S/c1-3-4-24-36(34,35)25-15-11-9-7-5-6-8-10-12-18-28-26-27-17-13-14-19-29(27)30-21-23-33(2)22-16-20-31(33)32(28)30/h13-14,17,19,28,30-32H,3-12,15-16,18,20-26H2,1-2H3/t28-,30-,31+,32-,33+/m1/s1
• InChIKey: QYOAWESKPNDYPT-BLTWGMEHSA-N
• XLogP: 9.27
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.86
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 154477226) is (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CCCCS(=O)(=O)CCCCCCCCCCC[C@@H]1Cc2ccccc2[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.

What is the InChIKey of (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is QYOAWESKPNDYPT-BLTWGMEHSA-N. The full InChI is InChI=1S/C33H54O2S/c1-3-4-24-36(34,35)25-15-11-9-7-5-6-8-10-12-18-28-26-27-17-13-14-19-29(27)30-21-23-33(2)22-16-20-31(33)32(28)30/h13-14,17,19,28,30-32H,3-12,15-16,18,20-26H2,1-2H3/t28-,30-,31+,32-,33+/m1/s1.

What are the key properties of (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

(7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 514.86 g/mol, XLogP of 9.27, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 154477226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).