1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid

C23H38O6S — CID 70268993

About 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid

1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid (PubChem CID 70268993) has the molecular formula C23H38O6S and a molecular weight of 442.62 g/mol. Its IUPAC name is 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid.

Molecular Properties

• Compound Name: 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid
• PubChem CID: 70268993
• Molecular Formula: C23H38O6S
• Molecular Weight: 442.62 g/mol
• Exact Mass: 442.24
• IUPAC Name: 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid
• SMILES: CC(=O)C1C(C)CC2C3CC(C)=C4CC(O)CCC4(C)C3CCC21C.O=S(=O)(O)O
• InChI: InChI=1S/C23H36O2.H2O4S/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24;1-5(2,3)4/h14,16-18,20-21,25H,6-12H2,1-5H3;(H2,1,2,3,4)
• InChIKey: LBWILDDPNKPBSR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
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 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid?

The IUPAC name of 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid (CID 70268993) is 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid.

What is the SMILES notation for 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid?

The canonical SMILES for 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid is CC(=O)C1C(C)CC2C3CC(C)=C4CC(O)CCC4(C)C3CCC21C.O=S(=O)(O)O.

What is the InChIKey of 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid?

The InChIKey is LBWILDDPNKPBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2.H2O4S/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24;1-5(2,3)4/h14,16-18,20-21,25H,6-12H2,1-5H3;(H2,1,2,3,4).

What are the key properties of 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid?

1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid has a molecular weight of 442.62 g/mol, XLogP of 4.50, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;sulfuric acid is sourced from PubChem (CID 70268993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).