[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid

C29H42F3NO5S — CID 69105260

IUPAC[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC=C[C@@]12CCc3cc(NS(=O)(=O)O)ccc3[C@H]1[C@@H](CCCCCCC(O)C(F)(F)F)C[C@@]1(C)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C29H42F3NO5S/c1-4-28-16-13-19-17-21(33-39(36,37)38)11-12-22(19)25(28)20(18-26(2)23(28)14-15-27(26,3)35)9-7-5-6-8-10-24(34)29(30,31)32/h4,11-12,17,20,23-25,33-35H,1,5-10,13-16,18H2,2-3H3,(H,36,37,38)/t20-,23+,24?,25+,26-,27-,28-/m0/s1
InChIKeyAFAZXGKHBIWXNH-KSKWQZMSSA-N
MW573.72 g/mol
LogP6.55
Rot. Bonds10

About [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid

[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 69105260) has the molecular formula C29H42F3NO5S and a molecular weight of 573.72 g/mol. Its IUPAC name is [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
PubChem CID69105260
Molecular FormulaC29H42F3NO5S
Molecular Weight573.72 g/mol
Exact Mass573.27
IUPAC Name[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC=C[C@@]12CCc3cc(NS(=O)(=O)O)ccc3[C@H]1[C@@H](CCCCCCC(O)C(F)(F)F)C[C@@]1(C)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C29H42F3NO5S/c1-4-28-16-13-19-17-21(33-39(36,37)38)11-12-22(19)25(28)20(18-26(2)23(28)14-15-27(26,3)35)9-7-5-6-8-10-24(34)29(30,31)32/h4,11-12,17,20,23-25,33-35H,1,5-10,13-16,18H2,2-3H3,(H,36,37,38)/t20-,23+,24?,25+,26-,27-,28-/m0/s1
InChIKeyAFAZXGKHBIWXNH-KSKWQZMSSA-N
XLogP6.55
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?
The IUPAC name of [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 69105260) is [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid.
What is the SMILES notation for [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?
The canonical SMILES for [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid is C=C[C@@]12CCc3cc(NS(=O)(=O)O)ccc3[C@H]1[C@@H](CCCCCCC(O)C(F)(F)F)C[C@@]1(C)[C@H]2CC[C@]1(C)O.
What is the InChIKey of [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?
The InChIKey is AFAZXGKHBIWXNH-KSKWQZMSSA-N. The full InChI is InChI=1S/C29H42F3NO5S/c1-4-28-16-13-19-17-21(33-39(36,37)38)11-12-22(19)25(28)20(18-26(2)23(28)14-15-27(26,3)35)9-7-5-6-8-10-24(34)29(30,31)32/h4,11-12,17,20,23-25,33-35H,1,5-10,13-16,18H2,2-3H3,(H,36,37,38)/t20-,23+,24?,25+,26-,27-,28-/m0/s1.
What are the key properties of [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?
[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid has a molecular weight of 573.72 g/mol, XLogP of 6.55, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 69105260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).