(1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C21H32O — CID 58756548

About (1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 58756548) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 58756548
• Molecular Formula: C21H32O
• Molecular Weight: 300.49 g/mol
• Exact Mass: 300.25
• IUPAC Name: (1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CC1CC2C3CC=C4C[C@@H](C)C[C@@H](C)C4C3CC[C@]2(C)C1=O
• InChI: InChI=1S/C21H32O/c1-12-9-13(2)19-15(10-12)5-6-16-17(19)7-8-21(4)18(16)11-14(3)20(21)22/h5,12-14,16-19H,6-11H2,1-4H3/t12-,13+,14?,16?,17?,18?,19?,21-/m0/s1
• InChIKey: MCJDXWYZYHRVQQ-NTHFJVAISA-N
• XLogP: 5.26
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	300.49
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 58756548) is (1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

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

The canonical SMILES for (1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CC1CC2C3CC=C4C[C@@H](C)C[C@@H](C)C4C3CC[C@]2(C)C1=O.

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

The InChIKey is MCJDXWYZYHRVQQ-NTHFJVAISA-N. The full InChI is InChI=1S/C21H32O/c1-12-9-13(2)19-15(10-12)5-6-16-17(19)7-8-21(4)18(16)11-14(3)20(21)22/h5,12-14,16-19H,6-11H2,1-4H3/t12-,13+,14?,16?,17?,18?,19?,21-/m0/s1.

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

(1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 300.49 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 58756548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).