[(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate

C55H81FO5 — CID 102354347

About [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate

[(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate (PubChem CID 102354347) has the molecular formula C55H81FO5 and a molecular weight of 841.25 g/mol. Its IUPAC name is [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate.

Molecular Properties

• Compound Name: [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate
• PubChem CID: 102354347
• Molecular Formula: C55H81FO5
• Molecular Weight: 841.25 g/mol
• Exact Mass: 840.61
• IUPAC Name: [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate
• 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)cc1
• InChI: InChI=1S/C55H81FO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-36-59-43-25-22-41(23-26-43)52(57)60-44-27-29-47(51(56)38-44)53(58)61-45-32-34-54(5)42(37-45)24-28-46-49-31-30-48(40(4)21-19-20-39(2)3)55(49,6)35-33-50(46)54/h22-27,29,38-40,45-46,48-50H,7-21,28,30-37H2,1-6H3/t40-,45+,46+,48-,49+,50+,54+,55-/m1/s1
• InChIKey: MTEDLCQDOILWIZ-INHKVYTESA-N
• XLogP: 15.69
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.25
LogP ≤ 5	15.69
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 [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate?

The IUPAC name of [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate (CID 102354347) is [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate.

What is the SMILES notation for [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate?

The canonical SMILES for [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate 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)cc1.

What is the InChIKey of [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate?

The InChIKey is MTEDLCQDOILWIZ-INHKVYTESA-N. The full InChI is InChI=1S/C55H81FO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-36-59-43-25-22-41(23-26-43)52(57)60-44-27-29-47(51(56)38-44)53(58)61-45-32-34-54(5)42(37-45)24-28-46-49-31-30-48(40(4)21-19-20-39(2)3)55(49,6)35-33-50(46)54/h22-27,29,38-40,45-46,48-50H,7-21,28,30-37H2,1-6H3/t40-,45+,46+,48-,49+,50+,54+,55-/m1/s1.

What are the key properties of [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate?

[(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate has a molecular weight of 841.25 g/mol, XLogP of 15.69, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 2-fluoro-4-(4-tetradecoxybenzoyl)oxybenzoate is sourced from PubChem (CID 102354347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).