sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate

C34H59NaO13S — CID 23426822

About sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate

sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate (PubChem CID 23426822) has the molecular formula C34H59NaO13S and a molecular weight of 730.89 g/mol. Its IUPAC name is sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate
• PubChem CID: 23426822
• Molecular Formula: C34H59NaO13S
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.36
• IUPAC Name: sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate
• SMILES: CCC(CCC(C)C1[C@@H](O)C(OS(=O)(=O)[O-])C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)CC3[C@H](O)C[C@]12O)C(C)COC1OCC(O)C(O)C1O.[Na+]
• InChI: InChI=1S/C34H60O13S.Na/c1-6-19(18(3)15-45-31-28(40)26(38)23(37)16-46-31)8-7-17(2)25-27(39)29(47-48(42,43)44)30-33(25,5)12-10-24-32(4)11-9-20(35)13-21(32)22(36)14-34(24,30)41;/h17-31,35-41H,6-16H2,1-5H3,(H,42,43,44);/q;+1/p-1/t17?,18?,19?,20-,21?,22+,23?,24?,25?,26?,27+,28?,29?,30?,31?,32-,33+,34-;/m0./s1
• InChIKey: RWVBRCWQHAIFMX-NURYMAKNSA-M
• XLogP: -1.94
• TPSA: 226.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate?

The IUPAC name of sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate (CID 23426822) is sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate.

What is the SMILES notation for sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate?

The canonical SMILES for sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate is CCC(CCC(C)C1[C@@H](O)C(OS(=O)(=O)[O-])C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)CC3[C@H](O)C[C@]12O)C(C)COC1OCC(O)C(O)C1O.[Na+].

What is the InChIKey of sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate?

The InChIKey is RWVBRCWQHAIFMX-NURYMAKNSA-M. The full InChI is InChI=1S/C34H60O13S.Na/c1-6-19(18(3)15-45-31-28(40)26(38)23(37)16-46-31)8-7-17(2)25-27(39)29(47-48(42,43)44)30-33(25,5)12-10-24-32(4)11-9-20(35)13-21(32)22(36)14-34(24,30)41;/h17-31,35-41H,6-16H2,1-5H3,(H,42,43,44);/q;+1/p-1/t17?,18?,19?,20-,21?,22+,23?,24?,25?,26?,27+,28?,29?,30?,31?,32-,33+,34-;/m0./s1.

What are the key properties of sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate?

sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate has a molecular weight of 730.89 g/mol, XLogP of -1.94, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3S,6R,8S,10S,13R,15R,16R)-17-[5-ethyl-6-methyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-3,6,8,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate is sourced from PubChem (CID 23426822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).