[(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C27H42O10S — CID 23426239

About [(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 23426239) has the molecular formula C27H42O10S and a molecular weight of 558.69 g/mol. Its IUPAC name is [(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 23426239
• Molecular Formula: C27H42O10S
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.25
• IUPAC Name: [(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: CC(=O)C1CCC2C3C[C@H](OC4OC(C)C(O)C(O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C
• InChI: InChI=1S/C27H42O10S/c1-13(28)17-5-6-18-16-12-21(36-25-24(31)23(30)22(29)14(2)35-25)20-11-15(37-38(32,33)34)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,14-18,20-25,29-31H,5-7,9-12H2,1-4H3,(H,32,33,34)/t14?,15?,16?,17?,18?,20?,21-,22?,23?,24?,25?,26?,27?/m0/s1
• InChIKey: GUMZZJRMUPNYID-IOLMCPSASA-N
• XLogP: 2.16
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 23426239) is [(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

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

The canonical SMILES for [(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(=O)C1CCC2C3C[C@H](OC4OC(C)C(O)C(O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C.

What is the InChIKey of [(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The InChIKey is GUMZZJRMUPNYID-IOLMCPSASA-N. The full InChI is InChI=1S/C27H42O10S/c1-13(28)17-5-6-18-16-12-21(36-25-24(31)23(30)22(29)14(2)35-25)20-11-15(37-38(32,33)34)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,14-18,20-25,29-31H,5-7,9-12H2,1-4H3,(H,32,33,34)/t14?,15?,16?,17?,18?,20?,21-,22?,23?,24?,25?,26?,27?/m0/s1.

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

[(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 558.69 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-17-acetyl-10,13-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 23426239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).