[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium

C25H37NO5S — CID 140884362

IUPAC[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium
SMILESC[C@]12CC[C@@H](OS(=O)(=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1.c1cc[nH+]cc1
InChIInChI=1S/C20H32O5S.C5H5N/c1-18-8-5-14(25-26(21,22)23)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19)12-24-20;1-2-4-6-5-3-1/h13-17H,3-12H2,1-2H3,(H,21,22,23);1-5H/t13-,14-,15-,16+,17+,18+,19+,20-;/m1./s1
InChIKeyVFMKVCIWKZYGRU-BOYVJUJMSA-N
MW463.64 g/mol
LogP4.14
Rot. Bonds2

About [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium

[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium (PubChem CID 140884362) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium
PubChem CID140884362
Molecular FormulaC25H37NO5S
Molecular Weight463.64 g/mol
Exact Mass463.24
IUPAC Name[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium
SMILESC[C@]12CC[C@@H](OS(=O)(=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1.c1cc[nH+]cc1
InChIInChI=1S/C20H32O5S.C5H5N/c1-18-8-5-14(25-26(21,22)23)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19)12-24-20;1-2-4-6-5-3-1/h13-17H,3-12H2,1-2H3,(H,21,22,23);1-5H/t13-,14-,15-,16+,17+,18+,19+,20-;/m1./s1
InChIKeyVFMKVCIWKZYGRU-BOYVJUJMSA-N
XLogP4.14
TPSA93.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium with MolForge

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Related Compounds

[(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate;pyridin-1-ium
CID 131698873
[(3R,5S,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] sulfate
CID 21123756
sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 45258541
disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 45258659
sodium [(3R,5S,8R,9S,10S,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 172990085
[(3S,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate;triethylazanium
CID 171382625
[(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
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol
CID 152763644
[(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
bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate
CID 130339110
bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 130339076
[(3R,5S,8R,9R,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] 4-methylbenzenesulfonate
CID 25424941

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium?
The IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium (CID 140884362) is [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium?
The canonical SMILES for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium is C[C@]12CC[C@@H](OS(=O)(=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1.c1cc[nH+]cc1.
What is the InChIKey of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium?
The InChIKey is VFMKVCIWKZYGRU-BOYVJUJMSA-N. The full InChI is InChI=1S/C20H32O5S.C5H5N/c1-18-8-5-14(25-26(21,22)23)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19)12-24-20;1-2-4-6-5-3-1/h13-17H,3-12H2,1-2H3,(H,21,22,23);1-5H/t13-,14-,15-,16+,17+,18+,19+,20-;/m1./s1.
What are the key properties of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium?
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium has a molecular weight of 463.64 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium is sourced from PubChem (CID 140884362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).