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

C29H40F3NO5S — CID 69105109

IUPAC[(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCCCC(O)C(F)=C(F)F)C[C@@]1(C)C2CC[C@@H]1O
InChIInChI=1S/C29H40F3NO5S/c1-3-29-15-14-18-16-20(33-39(36,37)38)10-11-21(18)25(29)19(17-28(2)23(29)12-13-24(28)35)8-6-4-5-7-9-22(34)26(30)27(31)32/h3,10-11,16,19,22-25,33-35H,1,4-9,12-15,17H2,2H3,(H,36,37,38)/t19-,22?,23?,24-,25?,28-,29?/m0/s1
InChIKeyUAPHTQZOBMOWAV-DYPGVELGSA-N
MW571.70 g/mol
LogP6.68
Rot. Bonds11

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

[(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 69105109) has the molecular formula C29H40F3NO5S and a molecular weight of 571.70 g/mol. Its IUPAC name is [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
PubChem CID69105109
Molecular FormulaC29H40F3NO5S
Molecular Weight571.70 g/mol
Exact Mass571.26
IUPAC Name[(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCCCC(O)C(F)=C(F)F)C[C@@]1(C)C2CC[C@@H]1O
InChIInChI=1S/C29H40F3NO5S/c1-3-29-15-14-18-16-20(33-39(36,37)38)10-11-21(18)25(29)19(17-28(2)23(29)12-13-24(28)35)8-6-4-5-7-9-22(34)26(30)27(31)32/h3,10-11,16,19,22-25,33-35H,1,4-9,12-15,17H2,2H3,(H,36,37,38)/t19-,22?,23?,24-,25?,28-,29?/m0/s1
InChIKeyUAPHTQZOBMOWAV-DYPGVELGSA-N
XLogP6.68
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 56.68
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 [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[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 [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The IUPAC name of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 69105109) is [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.
What is the SMILES notation for [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The canonical SMILES for [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is C=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCCCC(O)C(F)=C(F)F)C[C@@]1(C)C2CC[C@@H]1O.
What is the InChIKey of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The InChIKey is UAPHTQZOBMOWAV-DYPGVELGSA-N. The full InChI is InChI=1S/C29H40F3NO5S/c1-3-29-15-14-18-16-20(33-39(36,37)38)10-11-21(18)25(29)19(17-28(2)23(29)12-13-24(28)35)8-6-4-5-7-9-22(34)26(30)27(31)32/h3,10-11,16,19,22-25,33-35H,1,4-9,12-15,17H2,2H3,(H,36,37,38)/t19-,22?,23?,24-,25?,28-,29?/m0/s1.
What are the key properties of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
[(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-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 6.68, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,9,9-trifluoro-7-hydroxynon-8-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 69105109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).