[(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate

C27H46O12S3 — CID 22832402

IUPAC[(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
SMILESCC(CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)C3CC[C@@]21C)COS(=O)(=O)O
InChIInChI=1S/C27H46O12S3/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17?,18-,20?,21-,22?,23?,24+,25+,26-,27+/m1/s1
InChIKeyXEJJMDUMLSMFRE-BWTIOLSVSA-N
MW658.85 g/mol
LogP4.81
Rot. Bonds12

About [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate

[(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate (PubChem CID 22832402) has the molecular formula C27H46O12S3 and a molecular weight of 658.85 g/mol. Its IUPAC name is [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate.

Molecular Properties

Compound Name[(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
PubChem CID22832402
Molecular FormulaC27H46O12S3
Molecular Weight658.85 g/mol
Exact Mass658.22
IUPAC Name[(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
SMILESCC(CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)C3CC[C@@]21C)COS(=O)(=O)O
InChIInChI=1S/C27H46O12S3/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17?,18-,20?,21-,22?,23?,24+,25+,26-,27+/m1/s1
InChIKeyXEJJMDUMLSMFRE-BWTIOLSVSA-N
XLogP4.81
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.85
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate with MolForge

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Related Compounds

trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate
CID 10055690
[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(trioxidanylsulfanyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
CID 169048231
[(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,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfo hydrogen sulfate
CID 175870049
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfo sulfate
CID 57346578
[10,13-dimethyl-17-(6-methyl-1-sulfooxyheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 14238127
[(3R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 163123753
[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,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroperoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 87646375
[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
[(2R,3R,4S,5R,6R)-2-[[(10R,13R,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]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 57057629
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 175310461

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate?
The IUPAC name of [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate (CID 22832402) is [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate.
What is the SMILES notation for [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate?
The canonical SMILES for [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate is CC(CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)C3CC[C@@]21C)COS(=O)(=O)O.
What is the InChIKey of [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate?
The InChIKey is XEJJMDUMLSMFRE-BWTIOLSVSA-N. The full InChI is InChI=1S/C27H46O12S3/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17?,18-,20?,21-,22?,23?,24+,25+,26-,27+/m1/s1.
What are the key properties of [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate?
[(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate has a molecular weight of 658.85 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(2S,3S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate is sourced from PubChem (CID 22832402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).