chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C28H39ClO7 — CID 18644058

About chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 18644058) has the molecular formula C28H39ClO7 and a molecular weight of 523.07 g/mol. Its IUPAC name is chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 18644058
• Molecular Formula: C28H39ClO7
• Molecular Weight: 523.07 g/mol
• Exact Mass: 522.24
• IUPAC Name: chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)OC1CCCCC1)C(=O)OCCl
• InChI: InChI=1S/C28H39ClO7/c1-26-12-10-18(30)14-17(26)8-9-20-21-11-13-28(24(32)34-16-29,27(21,2)15-22(31)23(20)26)36-25(33)35-19-6-4-3-5-7-19/h14,19-23,31H,3-13,15-16H2,1-2H3/t20-,21-,22-,23+,26-,27-,28-/m0/s1
• InChIKey: GTRWTNNAEDUCIY-ASWVGCLASA-N
• XLogP: 5.45
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 18644058) is chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

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

The canonical SMILES for chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)OC1CCCCC1)C(=O)OCCl.

What is the InChIKey of chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is GTRWTNNAEDUCIY-ASWVGCLASA-N. The full InChI is InChI=1S/C28H39ClO7/c1-26-12-10-18(30)14-17(26)8-9-20-21-11-13-28(24(32)34-16-29,27(21,2)15-22(31)23(20)26)36-25(33)35-19-6-4-3-5-7-19/h14,19-23,31H,3-13,15-16H2,1-2H3/t20-,21-,22-,23+,26-,27-,28-/m0/s1.

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

chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 523.07 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 18644058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).