[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C24H31NO4S — CID 169432412

IUPAC[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES[2H]c1nc([2H])c(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](OS(=O)(=O)O)CC[C@]5(C)[C@H]4CC[C@]23C)c([2H])c1[2H]
InChIInChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18-,19-,21-,22-,23-,24+/m0/s1/i3D,4D,13D,15D
InChIKeyLUQSJWRTYLGZJB-UQHOXKPTSA-N
MW433.61 g/mol
LogP5.23
Rot. Bonds3

About [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 169432412) has the molecular formula C24H31NO4S and a molecular weight of 433.61 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID169432412
Molecular FormulaC24H31NO4S
Molecular Weight433.61 g/mol
Exact Mass433.22
IUPAC Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES[2H]c1nc([2H])c(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](OS(=O)(=O)O)CC[C@]5(C)[C@H]4CC[C@]23C)c([2H])c1[2H]
InChIInChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18-,19-,21-,22-,23-,24+/m0/s1/i3D,4D,13D,15D
InChIKeyLUQSJWRTYLGZJB-UQHOXKPTSA-N
XLogP5.23
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 55.23
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,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71312701
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1-oxidopyridin-1-ium-3-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71312702
[(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 172549383
[(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
[(3S,10R,13S)-17-(5-deuterio-3-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959492
CID 131872039
CID 131872039
[(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
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
[(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
[(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)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;ethanesulfonic acid
CID 75201460
[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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 169432412) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is [2H]c1nc([2H])c(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](OS(=O)(=O)O)CC[C@]5(C)[C@H]4CC[C@]23C)c([2H])c1[2H].
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is LUQSJWRTYLGZJB-UQHOXKPTSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18-,19-,21-,22-,23-,24+/m0/s1/i3D,4D,13D,15D.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 433.61 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 169432412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).