[(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

C29H40F3NO5S — CID 91318163

About [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

[(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 91318163) has the molecular formula C29H40F3NO5S and a molecular weight of 571.70 g/mol. Its IUPAC name is [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

• Compound Name: [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
• PubChem CID: 91318163
• Molecular Formula: C29H40F3NO5S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.26
• IUPAC Name: [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
• SMILES: C[C@]12CCC3c4ccc(NS(=O)(=O)O)cc4CCC3(C=CCCCCCC[C@H](O)C(F)=C(F)F)C1CC[C@@H]2O
• InChI: InChI=1S/C29H40F3NO5S/c1-28-16-14-22-21-10-9-20(33-39(36,37)38)18-19(21)13-17-29(22,24(28)11-12-25(28)35)15-7-5-3-2-4-6-8-23(34)26(30)27(31)32/h7,9-10,15,18,22-25,33-35H,2-6,8,11-14,16-17H2,1H3,(H,36,37,38)/t22?,23-,24?,25-,28-,29?/m0/s1
• InChIKey: UKJIKMNPPMTFMW-CLRZGCSVSA-N
• XLogP: 6.82
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?

The IUPAC name of [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 91318163) is [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.

What is the SMILES notation for [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?

The canonical SMILES for [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is C[C@]12CCC3c4ccc(NS(=O)(=O)O)cc4CCC3(C=CCCCCCC[C@H](O)C(F)=C(F)F)C1CC[C@@H]2O.

What is the InChIKey of [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?

The InChIKey is UKJIKMNPPMTFMW-CLRZGCSVSA-N. The full InChI is InChI=1S/C29H40F3NO5S/c1-28-16-14-22-21-10-9-20(33-39(36,37)38)18-19(21)13-17-29(22,24(28)11-12-25(28)35)15-7-5-3-2-4-6-8-23(34)26(30)27(31)32/h7,9-10,15,18,22-25,33-35H,2-6,8,11-14,16-17H2,1H3,(H,36,37,38)/t22?,23-,24?,25-,28-,29?/m0/s1.

What are the key properties of [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?

[(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid has a molecular weight of 571.70 g/mol, XLogP of 6.82, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-17-hydroxy-13-methyl-8-[(9S)-10,11,11-trifluoro-9-hydroxyundeca-1,10-dienyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 91318163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).