sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

C56H91NaO27S — CID 22832244

About sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 22832244) has the molecular formula C56H91NaO27S and a molecular weight of 1251.37 g/mol. Its IUPAC name is sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• PubChem CID: 22832244
• Molecular Formula: C56H91NaO27S
• Molecular Weight: 1251.37 g/mol
• Exact Mass: 1250.54
• IUPAC Name: sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• SMILES: CC(C)=CC[C@H](O)[C@](C)(O)[C@H]1CCC2C3C[C@H](OC4OC(C)C(O)C(OC5OCC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@@]21C.[Na+]
• InChI: InChI=1S/C56H92O27S.Na/c1-21(2)10-13-34(57)56(9,69)33-12-11-28-27-19-31(30-18-26(83-84(70,71)72)14-16-54(30,7)29(27)15-17-55(28,33)8)78-51-45(68)46(38(61)25(6)76-51)80-52-47(81-49-43(66)40(63)35(58)22(3)74-49)39(62)32(20-73-52)79-53-48(42(65)37(60)24(5)77-53)82-50-44(67)41(64)36(59)23(4)75-50;/h10,15,22-28,30-53,57-69H,11-14,16-20H2,1-9H3,(H,70,71,72);/q;+1/p-1/t22?,23?,24?,25?,26-,27?,28?,30?,31-,32?,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54+,55-,56+;/m0./s1
• InChIKey: JAENAIPYAOMHMP-JJHAZLIUSA-M
• XLogP: -5.28
• TPSA: 421.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.37
LogP ≤ 5	-5.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The IUPAC name of sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (CID 22832244) is sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

What is the SMILES notation for sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The canonical SMILES for sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is CC(C)=CC[C@H](O)[C@](C)(O)[C@H]1CCC2C3C[C@H](OC4OC(C)C(O)C(OC5OCC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@@]21C.[Na+].

What is the InChIKey of sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The InChIKey is JAENAIPYAOMHMP-JJHAZLIUSA-M. The full InChI is InChI=1S/C56H92O27S.Na/c1-21(2)10-13-34(57)56(9,69)33-12-11-28-27-19-31(30-18-26(83-84(70,71)72)14-16-54(30,7)29(27)15-17-55(28,33)8)78-51-45(68)46(38(61)25(6)76-51)80-52-47(81-49-43(66)40(63)35(58)22(3)74-49)39(62)32(20-73-52)79-53-48(42(65)37(60)24(5)77-53)82-50-44(67)41(64)36(59)23(4)75-50;/h10,15,22-28,30-53,57-69H,11-14,16-20H2,1-9H3,(H,70,71,72);/q;+1/p-1/t22?,23?,24?,25?,26-,27?,28?,30?,31-,32?,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54+,55-,56+;/m0./s1.

What are the key properties of sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 1251.37 g/mol, XLogP of -5.28, 16 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3S,6S,10S,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 22832244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).