[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate

C19H28O6S — CID 87753991

IUPAC[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate
SMILESC[C@]12CC[C@H](O)C(OS(=O)(=O)O)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O6S/c1-18-10-8-15(20)17(25-26(22,23)24)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h4,11-13,15,17,20H,3,5-10H2,1-2H3,(H,22,23,24)/t11-,12-,13-,15-,17?,18+,19-/m0/s1
InChIKeyPIMXUYMJRZTVJI-KWWCOAKPSA-N
MW384.49 g/mol
LogP2.68
Rot. Bonds2

About [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate

[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate (PubChem CID 87753991) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate
PubChem CID87753991
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Name[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate
SMILESC[C@]12CC[C@H](O)C(OS(=O)(=O)O)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O6S/c1-18-10-8-15(20)17(25-26(22,23)24)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h4,11-13,15,17,20H,3,5-10H2,1-2H3,(H,22,23,24)/t11-,12-,13-,15-,17?,18+,19-/m0/s1
InChIKeyPIMXUYMJRZTVJI-KWWCOAKPSA-N
XLogP2.68
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate 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 [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate (CID 87753991) is [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate is C[C@]12CC[C@H](O)C(OS(=O)(=O)O)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate?
The InChIKey is PIMXUYMJRZTVJI-KWWCOAKPSA-N. The full InChI is InChI=1S/C19H28O6S/c1-18-10-8-15(20)17(25-26(22,23)24)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h4,11-13,15,17,20H,3,5-10H2,1-2H3,(H,22,23,24)/t11-,12-,13-,15-,17?,18+,19-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate?
[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate has a molecular weight of 384.49 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate is sourced from PubChem (CID 87753991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).