[(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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate

C55H84O4 — CID 101109935

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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate

[(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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate (PubChem CID 101109935) has the molecular formula C55H84O4 and a molecular weight of 809.27 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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate.

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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate
• PubChem CID: 101109935
• Molecular Formula: C55H84O4
• Molecular Weight: 809.27 g/mol
• Exact Mass: 808.64
• 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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate
• SMILES: CCCCCOc1ccc(-c2ccc(OCCCCCCCCCCC(=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)cc2)cc1
• InChI: InChI=1S/C55H84O4/c1-7-8-16-38-57-46-27-22-43(23-28-46)44-24-29-47(30-25-44)58-39-17-14-12-10-9-11-13-15-21-53(56)59-48-34-36-54(5)45(40-48)26-31-49-51-33-32-50(42(4)20-18-19-41(2)3)55(51,6)37-35-52(49)54/h22-30,41-42,48-52H,7-21,31-40H2,1-6H3/t42-,48+,49+,50-,51+,52+,54+,55-/m1/s1
• InChIKey: OKGHFGBYHRNTRQ-LVKZUIGHSA-N
• XLogP: 15.77
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.27
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate?

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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate (CID 101109935) 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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate.

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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate?

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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate is CCCCCOc1ccc(-c2ccc(OCCCCCCCCCCC(=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)cc2)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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate?

The InChIKey is OKGHFGBYHRNTRQ-LVKZUIGHSA-N. The full InChI is InChI=1S/C55H84O4/c1-7-8-16-38-57-46-27-22-43(23-28-46)44-24-29-47(30-25-44)58-39-17-14-12-10-9-11-13-15-21-53(56)59-48-34-36-54(5)45(40-48)26-31-49-51-33-32-50(42(4)20-18-19-41(2)3)55(51,6)37-35-52(49)54/h22-30,41-42,48-52H,7-21,31-40H2,1-6H3/t42-,48+,49+,50-,51+,52+,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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate?

[(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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate has a molecular weight of 809.27 g/mol, XLogP of 15.77, 24 rotatable bonds, 0 hydrogen bond donors, and 4 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] 11-[4-(4-pentoxyphenyl)phenoxy]undecanoate is sourced from PubChem (CID 101109935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).