methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

C22H31ClO3 — CID 88514823

About methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 88514823) has the molecular formula C22H31ClO3 and a molecular weight of 378.94 g/mol. Its IUPAC name is methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
• PubChem CID: 88514823
• Molecular Formula: C22H31ClO3
• Molecular Weight: 378.94 g/mol
• Exact Mass: 378.20
• IUPAC Name: methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
• SMILES: COC(=O)C1=C[C@@H]2CCC3C4CCC(C(=O)Cl)[C@@]4(C)CCC3[C@@]2(C)CC1
• InChI: InChI=1S/C22H31ClO3/c1-21-10-8-13(20(25)26-3)12-14(21)4-5-15-16-6-7-18(19(23)24)22(16,2)11-9-17(15)21/h12,14-18H,4-11H2,1-3H3/t14-,15?,16?,17?,18?,21-,22-/m0/s1
• InChIKey: MSZJRNNIJLFREW-MPFQOFCXSA-N
• XLogP: 5.12
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.94
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?

The IUPAC name of methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (CID 88514823) is methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.

What is the SMILES notation for methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?

The canonical SMILES for methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is COC(=O)C1=C[C@@H]2CCC3C4CCC(C(=O)Cl)[C@@]4(C)CCC3[C@@]2(C)CC1.

What is the InChIKey of methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?

The InChIKey is MSZJRNNIJLFREW-MPFQOFCXSA-N. The full InChI is InChI=1S/C22H31ClO3/c1-21-10-8-13(20(25)26-3)12-14(21)4-5-15-16-6-7-18(19(23)24)22(16,2)11-9-17(15)21/h12,14-18H,4-11H2,1-3H3/t14-,15?,16?,17?,18?,21-,22-/m0/s1.

What are the key properties of methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?

methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 378.94 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 88514823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).