octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C49H82F2N2O3 — CID 141343852

About octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141343852) has the molecular formula C49H82F2N2O3 and a molecular weight of 785.20 g/mol. Its IUPAC name is octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 141343852
• Molecular Formula: C49H82F2N2O3
• Molecular Weight: 785.20 g/mol
• Exact Mass: 784.63
• IUPAC Name: octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(OC(F)(F)c5ccc(N)cc5N)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C49H82F2N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-55-46(54)28-21-36(2)41-26-27-42-40-24-22-37-34-39(29-31-47(37,3)43(40)30-32-48(41,42)4)56-49(50,51)44-25-23-38(52)35-45(44)53/h23,25,35-37,39-43H,5-22,24,26-34,52-53H2,1-4H3/t36-,37?,39?,40+,41-,42+,43+,47+,48-/m1/s1
• InChIKey: CHBKQKTUTGUVLW-JLTHSSIBSA-N
• XLogP: 14.17
• TPSA: 87.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.20
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 141343852) is octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CCCCCCCCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(OC(F)(F)c5ccc(N)cc5N)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is CHBKQKTUTGUVLW-JLTHSSIBSA-N. The full InChI is InChI=1S/C49H82F2N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-55-46(54)28-21-36(2)41-26-27-42-40-24-22-37-34-39(29-31-47(37,3)43(40)30-32-48(41,42)4)56-49(50,51)44-25-23-38(52)35-45(44)53/h23,25,35-37,39-43H,5-22,24,26-34,52-53H2,1-4H3/t36-,37?,39?,40+,41-,42+,43+,47+,48-/m1/s1.

What are the key properties of octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 785.20 g/mol, XLogP of 14.17, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141343852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).