[(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate

C19H30O9S2 — CID 132938151

IUPAC[(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate
SMILESC[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](OS(=O)(=O)O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H30O9S2/c1-18-8-7-12(27-29(21,22)23)9-11(18)3-4-13-14-5-6-16(20)19(14,2)10-15(17(13)18)28-30(24,25)26/h11-15,17H,3-10H2,1-2H3,(H,21,22,23)(H,24,25,26)/t11-,12-,13+,14+,15+,17-,18+,19+/m1/s1
InChIKeyQGCMSGIHDIXPAH-DLAZEALESA-N
MW466.57 g/mol
LogP2.58
Rot. Bonds4

About [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate

[(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate (PubChem CID 132938151) has the molecular formula C19H30O9S2 and a molecular weight of 466.57 g/mol. Its IUPAC name is [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate
PubChem CID132938151
Molecular FormulaC19H30O9S2
Molecular Weight466.57 g/mol
Exact Mass466.13
IUPAC Name[(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate
SMILESC[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](OS(=O)(=O)O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H30O9S2/c1-18-8-7-12(27-29(21,22)23)9-11(18)3-4-13-14-5-6-16(20)19(14,2)10-15(17(13)18)28-30(24,25)26/h11-15,17H,3-10H2,1-2H3,(H,21,22,23)(H,24,25,26)/t11-,12-,13+,14+,15+,17-,18+,19+/m1/s1
InChIKeyQGCMSGIHDIXPAH-DLAZEALESA-N
XLogP2.58
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-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

Related Compounds

[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
[(3S,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22211668
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 21123756
[(3R,5R,8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 176732186
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 101359898
(3S,5S,8S,9S,10S,11R,13S,14S)-11-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67647888
(3R,5S,8R,9R,10R,11R,13S,14R)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125035426
(3S,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69202166
(3R,5R,8S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 50990353
(3S,5S,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878639
(3R,5R,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878640
[(3S,5S,8R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 169443992

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate?
The IUPAC name of [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate (CID 132938151) is [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate?
The canonical SMILES for [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate is C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](OS(=O)(=O)O)C[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate?
The InChIKey is QGCMSGIHDIXPAH-DLAZEALESA-N. The full InChI is InChI=1S/C19H30O9S2/c1-18-8-7-12(27-29(21,22)23)9-11(18)3-4-13-14-5-6-16(20)19(14,2)10-15(17(13)18)28-30(24,25)26/h11-15,17H,3-10H2,1-2H3,(H,21,22,23)(H,24,25,26)/t11-,12-,13+,14+,15+,17-,18+,19+/m1/s1.
What are the key properties of [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate?
[(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate has a molecular weight of 466.57 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate is sourced from PubChem (CID 132938151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).