[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate

C19H24O6S — CID 70614584

IUPAC[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate
SMILESCOc1cc2c(c(OS(=O)(=O)O)c1)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C19H24O6S/c1-19-8-7-14-13(15(19)5-6-17(19)20)4-3-11-9-12(24-2)10-16(18(11)14)25-26(21,22)23/h9-10,13-15H,3-8H2,1-2H3,(H,21,22,23)/t13-,14+,15+,19+/m1/s1
InChIKeyDAMSFCNIGMGMSK-QZNHQWIBSA-N
MW380.46 g/mol
LogP3.30
Rot. Bonds3

About [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate

[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate (PubChem CID 70614584) has the molecular formula C19H24O6S and a molecular weight of 380.46 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate
PubChem CID70614584
Molecular FormulaC19H24O6S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Name[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate
SMILESCOc1cc2c(c(OS(=O)(=O)O)c1)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C19H24O6S/c1-19-8-7-14-13(15(19)5-6-17(19)20)4-3-11-9-12(24-2)10-16(18(11)14)25-26(21,22)23/h9-10,13-15H,3-8H2,1-2H3,(H,21,22,23)/t13-,14+,15+,19+/m1/s1
InChIKeyDAMSFCNIGMGMSK-QZNHQWIBSA-N
XLogP3.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate with MolForge

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Related Compounds

3-methoxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 626871
(8R,9S,13S,14S)-1,3-diethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22803858
[(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 88845956
CID 67111520
CID 67111520
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine
CID 21158686
(8R,9S,13S,14S)-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22296484
[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 70614380
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate?
The IUPAC name of [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate (CID 70614584) is [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate.
What is the SMILES notation for [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate?
The canonical SMILES for [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate is COc1cc2c(c(OS(=O)(=O)O)c1)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate?
The InChIKey is DAMSFCNIGMGMSK-QZNHQWIBSA-N. The full InChI is InChI=1S/C19H24O6S/c1-19-8-7-14-13(15(19)5-6-17(19)20)4-3-11-9-12(24-2)10-16(18(11)14)25-26(21,22)23/h9-10,13-15H,3-8H2,1-2H3,(H,21,22,23)/t13-,14+,15+,19+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate?
[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate has a molecular weight of 380.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate is sourced from PubChem (CID 70614584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).