[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C23H34O5S — CID 121397810

About [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 121397810) has the molecular formula C23H34O5S and a molecular weight of 422.59 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 121397810
• Molecular Formula: C23H34O5S
• Molecular Weight: 422.59 g/mol
• Exact Mass: 422.21
• IUPAC Name: [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: CC(=O)C1=C(C)C[C@H]2[C@@H]3CC(C)=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H34O5S/c1-13-10-17-18(7-9-23(5)20(17)11-14(2)21(23)15(3)24)22(4)8-6-16(12-19(13)22)28-29(25,26)27/h16-18,20H,6-12H2,1-5H3,(H,25,26,27)/t16?,17-,18+,20+,22-,23+/m1/s1
• InChIKey: OLKQCVJTUCDNNQ-BXMDGBPFSA-N
• XLogP: 5.04
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 121397810) is [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

What is the SMILES notation for [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The canonical SMILES for [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(=O)C1=C(C)C[C@H]2[C@@H]3CC(C)=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The InChIKey is OLKQCVJTUCDNNQ-BXMDGBPFSA-N. The full InChI is InChI=1S/C23H34O5S/c1-13-10-17-18(7-9-23(5)20(17)11-14(2)21(23)15(3)24)22(4)8-6-16(12-19(13)22)28-29(25,26)27/h16-18,20H,6-12H2,1-5H3,(H,25,26,27)/t16?,17-,18+,20+,22-,23+/m1/s1.

What are the key properties of [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 422.59 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S)-17-acetyl-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 121397810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).