[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C18H18O6S — CID 68857622

IUPAC[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@]12CCc3c(cc(O)c4cc(OS(=O)(=O)O)ccc34)C1CCC2=O
InChIInChI=1S/C18H18O6S/c1-18-7-6-12-11-3-2-10(24-25(21,22)23)8-14(11)16(19)9-13(12)15(18)4-5-17(18)20/h2-3,8-9,15,19H,4-7H2,1H3,(H,21,22,23)/t15?,18-/m0/s1
InChIKeyUYBUAOQEXRTGSQ-PKHIMPSTSA-N
MW362.40 g/mol
LogP3.13
Rot. Bonds2

About [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 68857622) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID68857622
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Name[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@]12CCc3c(cc(O)c4cc(OS(=O)(=O)O)ccc34)C1CCC2=O
InChIInChI=1S/C18H18O6S/c1-18-7-6-12-11-3-2-10(24-25(21,22)23)8-14(11)16(19)9-13(12)15(18)4-5-17(18)20/h2-3,8-9,15,19H,4-7H2,1H3,(H,21,22,23)/t15?,18-/m0/s1
InChIKeyUYBUAOQEXRTGSQ-PKHIMPSTSA-N
XLogP3.13
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Related Compounds

(6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
CID 54575173
(3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one
CID 135460342
6-[tert-butyl(dimethyl)silyl]oxy-3,13-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 59095647
8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one
CID 626328
(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)-6,6,7,7,11-pentadeuterio-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71316494
[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11749824
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
(13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
CID 15427863
[(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 57369540
(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 22295889

Frequently Asked Questions

What is the IUPAC name of [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 68857622) is [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is C[C@]12CCc3c(cc(O)c4cc(OS(=O)(=O)O)ccc34)C1CCC2=O.
What is the InChIKey of [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is UYBUAOQEXRTGSQ-PKHIMPSTSA-N. The full InChI is InChI=1S/C18H18O6S/c1-18-7-6-12-11-3-2-10(24-25(21,22)23)8-14(11)16(19)9-13(12)15(18)4-5-17(18)20/h2-3,8-9,15,19H,4-7H2,1H3,(H,21,22,23)/t15?,18-/m0/s1.
What are the key properties of [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 362.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 68857622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).