(13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid

C18H22O3S — CID 18641938

IUPAC(13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid
SMILESC[C@@]12C=CCC1C1CCc3cc(S(=O)(=O)O)ccc3C1CC2
InChIInChI=1S/C18H22O3S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22(19,20)21)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17H,3-4,6,8,10H2,1H3,(H,19,20,21)/t15?,16?,17?,18-/m0/s1
InChIKeyWYYWVRZQRRKUPN-HLYMMOCJSA-N
MW318.44 g/mol
LogP3.96
Rot. Bonds1

About (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid

(13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid (PubChem CID 18641938) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid.

Molecular Properties

Compound Name(13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid
PubChem CID18641938
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name(13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid
SMILESC[C@@]12C=CCC1C1CCc3cc(S(=O)(=O)O)ccc3C1CC2
InChIInChI=1S/C18H22O3S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22(19,20)21)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17H,3-4,6,8,10H2,1H3,(H,19,20,21)/t15?,16?,17?,18-/m0/s1
InChIKeyWYYWVRZQRRKUPN-HLYMMOCJSA-N
XLogP3.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 22596813
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
[(8S,9R,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 94036772
(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
[(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
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582

Frequently Asked Questions

What is the IUPAC name of (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid?
The IUPAC name of (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid (CID 18641938) is (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid.
What is the SMILES notation for (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid?
The canonical SMILES for (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid is C[C@@]12C=CCC1C1CCc3cc(S(=O)(=O)O)ccc3C1CC2.
What is the InChIKey of (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid?
The InChIKey is WYYWVRZQRRKUPN-HLYMMOCJSA-N. The full InChI is InChI=1S/C18H22O3S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22(19,20)21)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17H,3-4,6,8,10H2,1H3,(H,19,20,21)/t15?,16?,17?,18-/m0/s1.
What are the key properties of (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid?
(13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid has a molecular weight of 318.44 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-sulfonic acid is sourced from PubChem (CID 18641938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).