11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

C34H49F5O4 — CID 53317239

IUPAC11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H49F5O4/c1-32-19-17-27-26-14-13-25(40)21-24(26)20-23(30(27)28(32)15-16-29(32)41)11-8-6-4-2-3-5-7-10-22(31(42)43)12-9-18-33(35,36)34(37,38)39/h13-14,21-23,27-30,40-41H,2-12,15-20H2,1H3,(H,42,43)/t22?,23-,27-,28+,29+,30-,32+/m1/s1
InChIKeySALSEHUIHYTBRK-HWTKBXAZSA-N
MW616.75 g/mol
LogP9.41
Rot. Bonds15

About 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (PubChem CID 53317239) has the molecular formula C34H49F5O4 and a molecular weight of 616.75 g/mol. Its IUPAC name is 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.

Molecular Properties

Compound Name11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
PubChem CID53317239
Molecular FormulaC34H49F5O4
Molecular Weight616.75 g/mol
Exact Mass616.36
IUPAC Name11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H49F5O4/c1-32-19-17-27-26-14-13-25(40)21-24(26)20-23(30(27)28(32)15-16-29(32)41)11-8-6-4-2-3-5-7-10-22(31(42)43)12-9-18-33(35,36)34(37,38)39/h13-14,21-23,27-30,40-41H,2-12,15-20H2,1H3,(H,42,43)/t22?,23-,27-,28+,29+,30-,32+/m1/s1
InChIKeySALSEHUIHYTBRK-HWTKBXAZSA-N
XLogP9.41
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
The IUPAC name of 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (CID 53317239) is 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.
What is the SMILES notation for 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
The canonical SMILES for 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
The InChIKey is SALSEHUIHYTBRK-HWTKBXAZSA-N. The full InChI is InChI=1S/C34H49F5O4/c1-32-19-17-27-26-14-13-25(40)21-24(26)20-23(30(27)28(32)15-16-29(32)41)11-8-6-4-2-3-5-7-10-22(31(42)43)12-9-18-33(35,36)34(37,38)39/h13-14,21-23,27-30,40-41H,2-12,15-20H2,1H3,(H,42,43)/t22?,23-,27-,28+,29+,30-,32+/m1/s1.
What are the key properties of 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid has a molecular weight of 616.75 g/mol, XLogP of 9.41, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is sourced from PubChem (CID 53317239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).