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

C21H30O5S — CID 71749376

IUPAC[(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILESC#C[C@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CC[C@@H](O)C4)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O5S/c1-4-21(26-27(23,24)25)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22H,5-12H2,2-3H3,(H,23,24,25)/t13-,15-,17-,18+,19-,20+,21+/m1/s1
InChIKeyVQVIWQODXFIRSA-CZTKNSHGSA-N
MW394.53 g/mol
LogP3.50
Rot. Bonds2

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

[(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate (PubChem CID 71749376) has the molecular formula C21H30O5S and a molecular weight of 394.53 g/mol. Its IUPAC name is [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
PubChem CID71749376
Molecular FormulaC21H30O5S
Molecular Weight394.53 g/mol
Exact Mass394.18
IUPAC Name[(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILESC#C[C@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CC[C@@H](O)C4)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O5S/c1-4-21(26-27(23,24)25)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22H,5-12H2,2-3H3,(H,23,24,25)/t13-,15-,17-,18+,19-,20+,21+/m1/s1
InChIKeyVQVIWQODXFIRSA-CZTKNSHGSA-N
XLogP3.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 102041884
(3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 129009601
(7R,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 170257441
(7R,8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124519220
calcium;(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;hydride
CID 173181448
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 71752567
[(8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102058630
[(7S,8R,9S,13S,14S,17R)-3,17-diacetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
CID 22796237
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(3S,7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,10,17-triol
CID 42634301
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87668803

Frequently Asked Questions

What is the IUPAC name of [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The IUPAC name of [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate (CID 71749376) is [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The canonical SMILES for [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate is C#C[C@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CC[C@@H](O)C4)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
The InChIKey is VQVIWQODXFIRSA-CZTKNSHGSA-N. The full InChI is InChI=1S/C21H30O5S/c1-4-21(26-27(23,24)25)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22H,5-12H2,2-3H3,(H,23,24,25)/t13-,15-,17-,18+,19-,20+,21+/m1/s1.
What are the key properties of [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate?
[(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate has a molecular weight of 394.53 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate is sourced from PubChem (CID 71749376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).