[(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate

C30H37FO3 — CID 51709129

About [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate

[(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate (PubChem CID 51709129) has the molecular formula C30H37FO3 and a molecular weight of 464.62 g/mol. Its IUPAC name is [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

• Compound Name: [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
• PubChem CID: 51709129
• Molecular Formula: C30H37FO3
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.27
• IUPAC Name: [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
• SMILES: CCCCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H37FO3/c1-3-4-5-29(32)34-28-15-14-27-26-12-8-21-18-23(33-19-20-6-9-22(31)10-7-20)11-13-24(21)25(26)16-17-30(27,28)2/h6-7,9-11,13,18,25-28H,3-5,8,12,14-17,19H2,1-2H3/t25-,26+,27+,28-,30+/m1/s1
• InChIKey: IYDDXZIYBLCCFG-AHHNXVMKSA-N
• XLogP: 7.36
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate?

The IUPAC name of [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate (CID 51709129) is [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

What is the SMILES notation for [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate?

The canonical SMILES for [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate is CCCCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate?

The InChIKey is IYDDXZIYBLCCFG-AHHNXVMKSA-N. The full InChI is InChI=1S/C30H37FO3/c1-3-4-5-29(32)34-28-15-14-27-26-12-8-21-18-23(33-19-20-6-9-22(31)10-7-20)11-13-24(21)25(26)16-17-30(27,28)2/h6-7,9-11,13,18,25-28H,3-5,8,12,14-17,19H2,1-2H3/t25-,26+,27+,28-,30+/m1/s1.

What are the key properties of [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate?

[(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate has a molecular weight of 464.62 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate is sourced from PubChem (CID 51709129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).