[4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate

C55H80F2O5 — CID 102354354

About [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate

[4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate (PubChem CID 102354354) has the molecular formula C55H80F2O5 and a molecular weight of 859.24 g/mol. Its IUPAC name is [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate
• PubChem CID: 102354354
• Molecular Formula: C55H80F2O5
• Molecular Weight: 859.24 g/mol
• Exact Mass: 858.60
• IUPAC Name: [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate
• SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c(F)c2)cc1F
• InChI: InChI=1S/C55H80F2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-34-60-51-29-22-40(35-50(51)57)52(58)61-42-24-26-45(49(56)37-42)53(59)62-43-30-32-54(5)41(36-43)23-25-44-47-28-27-46(39(4)21-19-20-38(2)3)55(47,6)33-31-48(44)54/h22-24,26,29,35,37-39,43-44,46-48H,7-21,25,27-28,30-34,36H2,1-6H3/t39-,43+,44+,46-,47+,48+,54+,55-/m1/s1
• InChIKey: RQTLAMWPWOWORR-LMMPMJLVSA-N
• XLogP: 15.83
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.24
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate?

The IUPAC name of [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate (CID 102354354) is [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate.

What is the SMILES notation for [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate?

The canonical SMILES for [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c(F)c2)cc1F.

What is the InChIKey of [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate?

The InChIKey is RQTLAMWPWOWORR-LMMPMJLVSA-N. The full InChI is InChI=1S/C55H80F2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-34-60-51-29-22-40(35-50(51)57)52(58)61-42-24-26-45(49(56)37-42)53(59)62-43-30-32-54(5)41(36-43)23-25-44-47-28-27-46(39(4)21-19-20-38(2)3)55(47,6)33-31-48(44)54/h22-24,26,29,35,37-39,43-44,46-48H,7-21,25,27-28,30-34,36H2,1-6H3/t39-,43+,44+,46-,47+,48+,54+,55-/m1/s1.

What are the key properties of [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate?

[4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate has a molecular weight of 859.24 g/mol, XLogP of 15.83, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-fluorophenyl] 3-fluoro-4-tetradecoxybenzoate is sourced from PubChem (CID 102354354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).