disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate

C18H20Na2O6S — CID 172797758

IUPACdisodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate
SMILESC[C@]12CC[C@H]3C(=CC=C4C=C(O)C=C[C@@H]43)[C@@H]1CCC2=O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H20O2.2Na.H2O4S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;;;1-5(2,3)4/h2-5,10,13-14,16,19H,6-9H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2/t13-,14+,16-,18-;;;/m0.../s1
InChIKeyQLCWZSJJNCNSLX-BMAAGIOGSA-L
MW410.40 g/mol
LogP-3.45
Rot. Bonds

About disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate

disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate (PubChem CID 172797758) has the molecular formula C18H20Na2O6S and a molecular weight of 410.40 g/mol. Its IUPAC name is disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate.

Molecular Properties

Compound Namedisodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate
PubChem CID172797758
Molecular FormulaC18H20Na2O6S
Molecular Weight410.40 g/mol
Exact Mass410.08
IUPAC Namedisodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate
SMILESC[C@]12CC[C@H]3C(=CC=C4C=C(O)C=C[C@@H]43)[C@@H]1CCC2=O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H20O2.2Na.H2O4S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;;;1-5(2,3)4/h2-5,10,13-14,16,19H,6-9H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2/t13-,14+,16-,18-;;;/m0.../s1
InChIKeyQLCWZSJJNCNSLX-BMAAGIOGSA-L
XLogP-3.45
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 5-3.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate with MolForge

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Related Compounds

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
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
(9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
CID 100956547
(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
CID 22211774
(8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 140975485
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthren-17-one
CID 54201892
(8S,9S,13R,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11861310
(8S,9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11890566
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
3-hydroxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 86032711
(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one
CID 164628195
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723

Frequently Asked Questions

What is the IUPAC name of disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate?
The IUPAC name of disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate (CID 172797758) is disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate.
What is the SMILES notation for disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate?
The canonical SMILES for disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate is C[C@]12CC[C@H]3C(=CC=C4C=C(O)C=C[C@@H]43)[C@@H]1CCC2=O.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate?
The InChIKey is QLCWZSJJNCNSLX-BMAAGIOGSA-L. The full InChI is InChI=1S/C18H20O2.2Na.H2O4S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;;;1-5(2,3)4/h2-5,10,13-14,16,19H,6-9H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2/t13-,14+,16-,18-;;;/m0.../s1.
What are the key properties of disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate?
disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate has a molecular weight of 410.40 g/mol, XLogP of -3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate is sourced from PubChem (CID 172797758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).