ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate

C39H59F3O4 — CID 162549266

IUPACethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate
SMILESCCCC1CC2C3CCc4cc(O)ccc4C3[C@@H](CC/C=C/CCCCC(CCCCCC(F)(F)F)C(=O)OCC)CC2(C)C1O
InChIInChI=1S/C39H59F3O4/c1-4-15-29-25-34-33-21-19-28-24-31(43)20-22-32(28)35(33)30(26-38(34,3)36(29)44)18-12-9-7-6-8-11-16-27(37(45)46-5-2)17-13-10-14-23-39(40,41)42/h7,9,20,22,24,27,29-30,33-36,43-44H,4-6,8,10-19,21,23,25-26H2,1-3H3/b9-7+/t27?,29?,30-,33?,34?,35?,36?,38?/m0/s1
InChIKeyYJJUZCSAJLSJDK-FPVOXJGGSA-N
MW648.89 g/mol
LogP10.45
Rot. Bonds17

About ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate

ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate (PubChem CID 162549266) has the molecular formula C39H59F3O4 and a molecular weight of 648.89 g/mol. Its IUPAC name is ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate.

Molecular Properties

Compound Nameethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate
PubChem CID162549266
Molecular FormulaC39H59F3O4
Molecular Weight648.89 g/mol
Exact Mass648.44
IUPAC Nameethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate
SMILESCCCC1CC2C3CCc4cc(O)ccc4C3[C@@H](CC/C=C/CCCCC(CCCCCC(F)(F)F)C(=O)OCC)CC2(C)C1O
InChIInChI=1S/C39H59F3O4/c1-4-15-29-25-34-33-21-19-28-24-31(43)20-22-32(28)35(33)30(26-38(34,3)36(29)44)18-12-9-7-6-8-11-16-27(37(45)46-5-2)17-13-10-14-23-39(40,41)42/h7,9,20,22,24,27,29-30,33-36,43-44H,4-6,8,10-19,21,23,25-26H2,1-3H3/b9-7+/t27?,29?,30-,33?,34?,35?,36?,38?/m0/s1
InChIKeyYJJUZCSAJLSJDK-FPVOXJGGSA-N
XLogP10.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate with MolForge

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Related Compounds

ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate
CID 142068300
10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
CID 87826404
(2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 90756055
11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 90861207
10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid
CID 58616056
(8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 22791896
(8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 10472694
ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate
CID 102298502
(8S,9R,11S,13S,14S)-11-(butoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11175781
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
(8S,9S,11S,13S,14S,17S)-11-(5-hydroxypentyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102169206
(8R,9S,13S,14S,16S,17S)-16-decyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 122217156

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate?
The IUPAC name of ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate (CID 162549266) is ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate.
What is the SMILES notation for ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate?
The canonical SMILES for ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate is CCCC1CC2C3CCc4cc(O)ccc4C3[C@@H](CC/C=C/CCCCC(CCCCCC(F)(F)F)C(=O)OCC)CC2(C)C1O.
What is the InChIKey of ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate?
The InChIKey is YJJUZCSAJLSJDK-FPVOXJGGSA-N. The full InChI is InChI=1S/C39H59F3O4/c1-4-15-29-25-34-33-21-19-28-24-31(43)20-22-32(28)35(33)30(26-38(34,3)36(29)44)18-12-9-7-6-8-11-16-27(37(45)46-5-2)17-13-10-14-23-39(40,41)42/h7,9,20,22,24,27,29-30,33-36,43-44H,4-6,8,10-19,21,23,25-26H2,1-3H3/b9-7+/t27?,29?,30-,33?,34?,35?,36?,38?/m0/s1.
What are the key properties of ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate?
ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate has a molecular weight of 648.89 g/mol, XLogP of 10.45, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-10-[(11S)-3,17-dihydroxy-13-methyl-16-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(6,6,6-trifluorohexyl)dec-7-enoate is sourced from PubChem (CID 162549266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).