[(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate

C21H28O7S — CID 99576169

IUPAC[(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate
SMILESC[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C3=CC(=O)O[C@@H]3C[C@@H]12
InChIInChI=1S/C21H28O7S/c1-20-6-5-12(28-29(24,25)26)7-11(20)3-4-13-14-8-17-15(9-18(23)27-17)21(14,2)10-16(22)19(13)20/h9,11-14,17,19H,3-8,10H2,1-2H3,(H,24,25,26)/t11-,12-,13-,14-,17+,19+,20-,21-/m0/s1
InChIKeyVZDKYIUFBGYSPG-WLCSKYDNSA-N
MW424.52 g/mol
LogP2.86
Rot. Bonds2

About [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate

[(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate (PubChem CID 99576169) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate
PubChem CID99576169
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Name[(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate
SMILESC[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C3=CC(=O)O[C@@H]3C[C@@H]12
InChIInChI=1S/C21H28O7S/c1-20-6-5-12(28-29(24,25)26)7-11(20)3-4-13-14-8-17-15(9-18(23)27-17)21(14,2)10-16(22)19(13)20/h9,11-14,17,19H,3-8,10H2,1-2H3,(H,24,25,26)/t11-,12-,13-,14-,17+,19+,20-,21-/m0/s1
InChIKeyVZDKYIUFBGYSPG-WLCSKYDNSA-N
XLogP2.86
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate with MolForge

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Related Compounds

[(1S,2S,4R,9S,12S,13S,16R,18R)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate
CID 99576172
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
[(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125032511
(17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 539775
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
[(3R,5R,8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 176732186
[(3R,5R,8S,9S,10S,11S,13S,14S)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] hydrogen sulfate
CID 132938151
[(8S,9S,10S,13S,14S)-17-(4-acetyloxy-5-oxofuran-2-ylidene)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373517
[(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125031026
[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 122182437
[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54314275

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate?
The IUPAC name of [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate (CID 99576169) is [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate.
What is the SMILES notation for [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate?
The canonical SMILES for [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate is C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C3=CC(=O)O[C@@H]3C[C@@H]12.
What is the InChIKey of [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate?
The InChIKey is VZDKYIUFBGYSPG-WLCSKYDNSA-N. The full InChI is InChI=1S/C21H28O7S/c1-20-6-5-12(28-29(24,25)26)7-11(20)3-4-13-14-8-17-15(9-18(23)27-17)21(14,2)10-16(22)19(13)20/h9,11-14,17,19H,3-8,10H2,1-2H3,(H,24,25,26)/t11-,12-,13-,14-,17+,19+,20-,21-/m0/s1.
What are the key properties of [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate?
[(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate has a molecular weight of 424.52 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,9S,12S,13S,16S,18S)-9,13-dimethyl-6,11-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] hydrogen sulfate is sourced from PubChem (CID 99576169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).