[(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-hexadecoxybenzoyl)oxybenzoate

C57H85FO5 — CID 102354349

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-hexadecoxybenzoyl)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-hexadecoxybenzoyl)oxybenzoate (PubChem CID 102354349) has the molecular formula C57H85FO5 and a molecular weight of 869.30 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-hexadecoxybenzoyl)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-hexadecoxybenzoyl)oxybenzoate
• PubChem CID: 102354349
• Molecular Formula: C57H85FO5
• Molecular Weight: 869.30 g/mol
• Exact Mass: 868.64
• 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-hexadecoxybenzoyl)oxybenzoate
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(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/C57H85FO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-61-45-27-24-43(25-28-45)54(59)62-46-29-31-49(53(58)40-46)55(60)63-47-34-36-56(5)44(39-47)26-30-48-51-33-32-50(42(4)23-21-22-41(2)3)57(51,6)37-35-52(48)56/h24-29,31,40-42,47-48,50-52H,7-23,30,32-39H2,1-6H3/t42-,47+,48+,50-,51+,52+,56+,57-/m1/s1
• InChIKey: GMXVXOOZGMTMSO-KRVDMGBUSA-N
• XLogP: 16.47
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.30
LogP ≤ 5	16.47
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-hexadecoxybenzoyl)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-hexadecoxybenzoyl)oxybenzoate (CID 102354349) 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-hexadecoxybenzoyl)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-hexadecoxybenzoyl)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-hexadecoxybenzoyl)oxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(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-hexadecoxybenzoyl)oxybenzoate?

The InChIKey is GMXVXOOZGMTMSO-KRVDMGBUSA-N. The full InChI is InChI=1S/C57H85FO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-61-45-27-24-43(25-28-45)54(59)62-46-29-31-49(53(58)40-46)55(60)63-47-34-36-56(5)44(39-47)26-30-48-51-33-32-50(42(4)23-21-22-41(2)3)57(51,6)37-35-52(48)56/h24-29,31,40-42,47-48,50-52H,7-23,30,32-39H2,1-6H3/t42-,47+,48+,50-,51+,52+,56+,57-/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-hexadecoxybenzoyl)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-hexadecoxybenzoyl)oxybenzoate has a molecular weight of 869.30 g/mol, XLogP of 16.47, 25 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-hexadecoxybenzoyl)oxybenzoate is sourced from PubChem (CID 102354349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).