disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C24H36Na2O6S — CID 169441707

IUPACdisodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
InChIInChI=1S/C24H38O6S.2Na/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3;;/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29);;/q;2*+1/p-2/t15-,17+,18+,19-,20+,21+,23+,24-;;/m1../s1
InChIKeyZGUUNUZSAXQMIP-OPNWIEBBSA-L
MW498.59 g/mol
LogP-2.41
Rot. Bonds6

About disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 169441707) has the molecular formula C24H36Na2O6S and a molecular weight of 498.59 g/mol. Its IUPAC name is disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namedisodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID169441707
Molecular FormulaC24H36Na2O6S
Molecular Weight498.59 g/mol
Exact Mass498.20
IUPAC Namedisodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
InChIInChI=1S/C24H38O6S.2Na/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3;;/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29);;/q;2*+1/p-2/t15-,17+,18+,19-,20+,21+,23+,24-;;/m1../s1
InChIKeyZGUUNUZSAXQMIP-OPNWIEBBSA-L
XLogP-2.41
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 5-2.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

sodium [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 171157676
sodium [(3S,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 126963488
potassium [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 23691953
potassium [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 56924612
(4S)-4-[(3S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11900318
[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 171158764
[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 85046419
[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 163452773
[(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162953778
(4R)-4-[(3S,8R,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124900875
[(3R,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 89058785
[(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 170075266

Frequently Asked Questions

What is the IUPAC name of disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 169441707) is disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].
What is the InChIKey of disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is ZGUUNUZSAXQMIP-OPNWIEBBSA-L. The full InChI is InChI=1S/C24H38O6S.2Na/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3;;/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29);;/q;2*+1/p-2/t15-,17+,18+,19-,20+,21+,23+,24-;;/m1../s1.
What are the key properties of disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 498.59 g/mol, XLogP of -2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 169441707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).