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

C19H28O5S — CID 117065065

IUPAC[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES[2H]C1([2H])C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C([2H])([2H])[C@@]1([2H])OS(=O)(=O)O
InChIInChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1/i7D2,11D2,13D
InChIKeyCZWCKYRVOZZJNM-PCUPDBOSSA-N
MW373.53 g/mol
LogP3.71
Rot. Bonds2

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

[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 117065065) has the molecular formula C19H28O5S and a molecular weight of 373.53 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID117065065
Molecular FormulaC19H28O5S
Molecular Weight373.53 g/mol
Exact Mass373.20
IUPAC Name[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES[2H]C1([2H])C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C([2H])([2H])[C@@]1([2H])OS(=O)(=O)O
InChIInChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1/i7D2,11D2,13D
InChIKeyCZWCKYRVOZZJNM-PCUPDBOSSA-N
XLogP3.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[(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
sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746
azanium [(3R,8S,9R,10S,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 10317944
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
sodium (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-olate
CID 91668474
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866
(3S,8R,9S,10R,13S,14S)-3-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 40551375
(2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
CID 156613043

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 117065065) is [(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is [2H]C1([2H])C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C([2H])([2H])[C@@]1([2H])OS(=O)(=O)O.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is CZWCKYRVOZZJNM-PCUPDBOSSA-N. The full InChI is InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1/i7D2,11D2,13D.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 373.53 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-2,2,3,4,4-pentadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 117065065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).