chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C28H38ClFO7 — CID 18644007

About chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 18644007) has the molecular formula C28H38ClFO7 and a molecular weight of 541.06 g/mol. Its IUPAC name is chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 18644007
• Molecular Formula: C28H38ClFO7
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.23
• IUPAC Name: chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCCCCOC(=O)O[C@]1(C(=O)OCCl)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C28H38ClFO7/c1-5-6-7-12-35-24(34)37-28(23(33)36-16-29)17(2)13-21-20-9-8-18-14-19(31)10-11-25(18,3)27(20,30)22(32)15-26(21,28)4/h10-11,14,17,20-22,32H,5-9,12-13,15-16H2,1-4H3/t17-,20+,21+,22+,25+,26+,27+,28+/m1/s1
• InChIKey: OLQZHOCMNIZDNA-SRASSGTMSA-N
• XLogP: 5.42
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 18644007) is chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCCCCOC(=O)O[C@]1(C(=O)OCCl)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is OLQZHOCMNIZDNA-SRASSGTMSA-N. The full InChI is InChI=1S/C28H38ClFO7/c1-5-6-7-12-35-24(34)37-28(23(33)36-16-29)17(2)13-21-20-9-8-18-14-19(31)10-11-25(18,3)27(20,30)22(32)15-26(21,28)4/h10-11,14,17,20-22,32H,5-9,12-13,15-16H2,1-4H3/t17-,20+,21+,22+,25+,26+,27+,28+/m1/s1.

What are the key properties of chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 541.06 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 18644007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).