[(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

C19H32O8S2 — CID 118437353

IUPAC[(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
SMILESC[C@]12CC[C@@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OS(=O)(=O)O)CC[C@@H]12
InChIInChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17+,18-,19-/m0/s1
InChIKeyJHFAETDERBWUOO-CUZKMJQKSA-N
MW452.59 g/mol
LogP3.41
Rot. Bonds4

About [(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

[(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 (PubChem CID 118437353) has the molecular formula C19H32O8S2 and a molecular weight of 452.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118437353
Molecular FormulaC19H32O8S2
Molecular Weight452.59 g/mol
Exact Mass452.15
IUPAC Name[(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
SMILESC[C@]12CC[C@@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OS(=O)(=O)O)CC[C@@H]12
InChIInChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17+,18-,19-/m0/s1
InChIKeyJHFAETDERBWUOO-CUZKMJQKSA-N
XLogP3.41
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 87516194
[(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 90852707
[(3R,5R,8R,9S,10S,13S,14S,17S)-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] 2,3,4,5,6-pentafluorobenzoate
CID 71499861
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulfooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 12962238
[(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 132938144
[(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,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,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,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
CID 122182418
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 99594443
[(3R,5R,10S,13S,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] 2,3,4,5,6-pentafluorobenzoate;pyridine
CID 71533588
azane;[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 175821433

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](OS(=O)(=O)O)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is JHFAETDERBWUOO-CUZKMJQKSA-N. The full InChI is InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17+,18-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 452.59 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118437353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).