[(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C25H38O13S2 — CID 102148774

IUPAC[(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@H]1O[C@@H](OC2C[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]3(C)CCC(OS(=O)(=O)O)CC23)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C25H38O13S2/c1-12-22(38-40(32,33)34)20(27)21(28)23(35-12)36-18-11-14-15-4-5-19(26)25(15,3)9-7-16(14)24(2)8-6-13(10-17(18)24)37-39(29,30)31/h7,12-15,17-18,20-23,27-28H,4-6,8-11H2,1-3H3,(H,29,30,31)(H,32,33,34)/t12-,13?,14+,15+,17?,18?,20-,21-,22-,23+,24-,25+/m1/s1
InChIKeyPTSSYFIXYLMGEV-IAWUQILNSA-N
MW610.70 g/mol
LogP1.36
Rot. Bonds6

About [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 102148774) has the molecular formula C25H38O13S2 and a molecular weight of 610.70 g/mol. Its IUPAC name is [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID102148774
Molecular FormulaC25H38O13S2
Molecular Weight610.70 g/mol
Exact Mass610.18
IUPAC Name[(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@H]1O[C@@H](OC2C[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]3(C)CCC(OS(=O)(=O)O)CC23)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C25H38O13S2/c1-12-22(38-40(32,33)34)20(27)21(28)23(35-12)36-18-11-14-15-4-5-19(26)25(15,3)9-7-16(14)24(2)8-6-13(10-17(18)24)37-39(29,30)31/h7,12-15,17-18,20-23,27-28H,4-6,8-11H2,1-3H3,(H,29,30,31)(H,32,33,34)/t12-,13?,14+,15+,17?,18?,20-,21-,22-,23+,24-,25+/m1/s1
InChIKeyPTSSYFIXYLMGEV-IAWUQILNSA-N
XLogP1.36
TPSA203.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 102148774) is [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is C[C@H]1O[C@@H](OC2C[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]3(C)CCC(OS(=O)(=O)O)CC23)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is PTSSYFIXYLMGEV-IAWUQILNSA-N. The full InChI is InChI=1S/C25H38O13S2/c1-12-22(38-40(32,33)34)20(27)21(28)23(35-12)36-18-11-14-15-4-5-19(26)25(15,3)9-7-16(14)24(2)8-6-13(10-17(18)24)37-39(29,30)31/h7,12-15,17-18,20-23,27-28H,4-6,8-11H2,1-3H3,(H,29,30,31)(H,32,33,34)/t12-,13?,14+,15+,17?,18?,20-,21-,22-,23+,24-,25+/m1/s1.
What are the key properties of [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 610.70 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,13S,14S)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 102148774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).