[(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate

C28H50O9S — CID 162866530

About [(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate

[(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate (PubChem CID 162866530) has the molecular formula C28H50O9S and a molecular weight of 562.77 g/mol. Its IUPAC name is [(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
• PubChem CID: 162866530
• Molecular Formula: C28H50O9S
• Molecular Weight: 562.77 g/mol
• Exact Mass: 562.32
• IUPAC Name: [(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
• SMILES: C[C@H](CC[C@@H](C)[C@H](C)COS(=O)(=O)O)[C@H]1[C@@H](O)C(O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C28H50O9S/c1-15(17(3)14-37-38(34,35)36)6-7-16(2)22-24(31)25(32)23-19-12-21(30)28(33)13-18(29)8-11-27(28,5)20(19)9-10-26(22,23)4/h15-25,29-33H,6-14H2,1-5H3,(H,34,35,36)/t15-,16-,17-,18+,19?,20?,21-,22+,23?,24-,25?,26-,27-,28+/m1/s1
• InChIKey: HDYHEQCZKIOPAL-YXWGWHNLSA-N
• XLogP: 2.54
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate?

The IUPAC name of [(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate (CID 162866530) is [(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate.

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

The canonical SMILES for [(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate is C[C@H](CC[C@@H](C)[C@H](C)COS(=O)(=O)O)[C@H]1[C@@H](O)C(O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is HDYHEQCZKIOPAL-YXWGWHNLSA-N. The full InChI is InChI=1S/C28H50O9S/c1-15(17(3)14-37-38(34,35)36)6-7-16(2)22-24(31)25(32)23-19-12-21(30)28(33)13-18(29)8-11-27(28,5)20(19)9-10-26(22,23)4/h15-25,29-33H,6-14H2,1-5H3,(H,34,35,36)/t15-,16-,17-,18+,19?,20?,21-,22+,23?,24-,25?,26-,27-,28+/m1/s1.

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

[(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate has a molecular weight of 562.77 g/mol, XLogP of 2.54, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate is sourced from PubChem (CID 162866530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).