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

C37H49F9O4 — CID 11204886

IUPAC11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
SMILESC=C1[C@H](O)CC2C3C(CCCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)Cc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C37H49F9O4/c1-22-30(48)21-29-31-24(19-25-20-26(47)14-15-27(25)28(31)16-18-33(22,29)2)12-9-7-5-3-4-6-8-11-23(32(49)50)13-10-17-34(38,39)35(40,41)36(42,43)37(44,45)46/h14-15,20,23-24,28-31,47-48H,1,3-13,16-19,21H2,2H3,(H,49,50)/t23?,24?,28?,29?,30-,31?,33-/m1/s1
InChIKeyUBZSFRBENOWHDA-CWQRJYORSA-N
MW728.78 g/mol
LogP10.85
Rot. Bonds17

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

11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid (PubChem CID 11204886) has the molecular formula C37H49F9O4 and a molecular weight of 728.78 g/mol. Its IUPAC name is 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid.

Molecular Properties

Compound Name11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
PubChem CID11204886
Molecular FormulaC37H49F9O4
Molecular Weight728.78 g/mol
Exact Mass728.35
IUPAC Name11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
SMILESC=C1[C@H](O)CC2C3C(CCCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)Cc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C37H49F9O4/c1-22-30(48)21-29-31-24(19-25-20-26(47)14-15-27(25)28(31)16-18-33(22,29)2)12-9-7-5-3-4-6-8-11-23(32(49)50)13-10-17-34(38,39)35(40,41)36(42,43)37(44,45)46/h14-15,20,23-24,28-31,47-48H,1,3-13,16-19,21H2,2H3,(H,49,50)/t23?,24?,28?,29?,30-,31?,33-/m1/s1
InChIKeyUBZSFRBENOWHDA-CWQRJYORSA-N
XLogP10.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
The IUPAC name of 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid (CID 11204886) is 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid.
What is the SMILES notation for 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
The canonical SMILES for 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid is C=C1[C@H](O)CC2C3C(CCCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)Cc4cc(O)ccc4C3CC[C@]12C.
What is the InChIKey of 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
The InChIKey is UBZSFRBENOWHDA-CWQRJYORSA-N. The full InChI is InChI=1S/C37H49F9O4/c1-22-30(48)21-29-31-24(19-25-20-26(47)14-15-27(25)28(31)16-18-33(22,29)2)12-9-7-5-3-4-6-8-11-23(32(49)50)13-10-17-34(38,39)35(40,41)36(42,43)37(44,45)46/h14-15,20,23-24,28-31,47-48H,1,3-13,16-19,21H2,2H3,(H,49,50)/t23?,24?,28?,29?,30-,31?,33-/m1/s1.
What are the key properties of 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid has a molecular weight of 728.78 g/mol, XLogP of 10.85, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid is sourced from PubChem (CID 11204886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).