10-[(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)decanoic acid

C33H47F5O4 — CID 53323790

IUPAC10-[(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)decanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C33H47F5O4/c1-31-18-16-26-25-13-12-24(39)20-23(25)19-22(29(26)27(31)14-15-28(31)40)10-7-5-3-2-4-6-9-21(30(41)42)11-8-17-32(34,35)33(36,37)38/h12-13,20-22,26-29,39-40H,2-11,14-19H2,1H3,(H,41,42)/t21?,22-,26-,27+,28+,29-,31+/m1/s1
InChIKeyDNVRUIXYIAQHJP-JARZQHDPSA-N
MW602.73 g/mol
LogP9.02
Rot. Bonds14

About 10-[(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)decanoic acid

10-[(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)decanoic acid (PubChem CID 53323790) has the molecular formula C33H47F5O4 and a molecular weight of 602.73 g/mol. Its IUPAC name is 10-[(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)decanoic acid.

Molecular Properties

Compound Name10-[(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)decanoic acid
PubChem CID53323790
Molecular FormulaC33H47F5O4
Molecular Weight602.73 g/mol
Exact Mass602.34
IUPAC Name10-[(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)decanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C33H47F5O4/c1-31-18-16-26-25-13-12-24(39)20-23(25)19-22(29(26)27(31)14-15-28(31)40)10-7-5-3-2-4-6-9-21(30(41)42)11-8-17-32(34,35)33(36,37)38/h12-13,20-22,26-29,39-40H,2-11,14-19H2,1H3,(H,41,42)/t21?,22-,26-,27+,28+,29-,31+/m1/s1
InChIKeyDNVRUIXYIAQHJP-JARZQHDPSA-N
XLogP9.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 59.02
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 10-[(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)decanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(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)decanoic acid?
The IUPAC name of 10-[(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)decanoic acid (CID 53323790) is 10-[(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)decanoic acid.
What is the SMILES notation for 10-[(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)decanoic acid?
The canonical SMILES for 10-[(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)decanoic acid is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of 10-[(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)decanoic acid?
The InChIKey is DNVRUIXYIAQHJP-JARZQHDPSA-N. The full InChI is InChI=1S/C33H47F5O4/c1-31-18-16-26-25-13-12-24(39)20-23(25)19-22(29(26)27(31)14-15-28(31)40)10-7-5-3-2-4-6-9-21(30(41)42)11-8-17-32(34,35)33(36,37)38/h12-13,20-22,26-29,39-40H,2-11,14-19H2,1H3,(H,41,42)/t21?,22-,26-,27+,28+,29-,31+/m1/s1.
What are the key properties of 10-[(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)decanoic acid?
10-[(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)decanoic acid has a molecular weight of 602.73 g/mol, XLogP of 9.02, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(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)decanoic acid is sourced from PubChem (CID 53323790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).