[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C21H32O5S — CID 117064551

IUPAC[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[13C]([13CH3])=O
InChIInChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1+1,6D2,13+1
InChIKeyDIJBBUIOWGGQOP-KXHQNKTISA-N
MW400.55 g/mol
LogP4.34
Rot. Bonds3

About [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 117064551) has the molecular formula C21H32O5S and a molecular weight of 400.55 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID117064551
Molecular FormulaC21H32O5S
Molecular Weight400.55 g/mol
Exact Mass400.22
IUPAC Name[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[13C]([13CH3])=O
InChIInChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1+1,6D2,13+1
InChIKeyDIJBBUIOWGGQOP-KXHQNKTISA-N
XLogP4.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[(3R,8R,9R,10S,13R,14R,17R)-17-acetyl-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 10668470
10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3789828
[(3S)-17-(2-hydroxyacetyl)-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 514133
[(3S,8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-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 127260565
bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate
CID 53468674
CID 59761024
CID 59761024
CID 131872039
CID 131872039
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphite
CID 23629617
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11036531
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate
CID 11187844
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 122198217
sodium [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 169433551

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 117064551) is [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is [2H]C1([2H])C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[13C]([13CH3])=O.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is DIJBBUIOWGGQOP-KXHQNKTISA-N. The full InChI is InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1+1,6D2,13+1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 400.55 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-16,16-dideuterio-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 117064551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).