methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate

C37H49F9O4 — CID 11388521

IUPACmethyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate
SMILESC=C1[C@H](O)CC2C3C(CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC)Cc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C37H49F9O4/c1-22-30(48)21-29-31-24(19-25-20-26(47)13-14-27(25)28(31)16-17-33(22,29)2)12-10-8-6-4-5-7-9-11-23(32(49)50-3)15-18-34(38,39)35(40,41)36(42,43)37(44,45)46/h13-14,20,23-24,28-31,47-48H,1,4-12,15-19,21H2,2-3H3/t23?,24?,28?,29?,30-,31?,33-/m1/s1
InChIKeyBPPVCMJDXZEOEZ-CWQRJYORSA-N
MW728.78 g/mol
LogP10.55
Rot. Bonds16

About methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate

methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate (PubChem CID 11388521) has the molecular formula C37H49F9O4 and a molecular weight of 728.78 g/mol. Its IUPAC name is methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate.

Molecular Properties

Compound Namemethyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate
PubChem CID11388521
Molecular FormulaC37H49F9O4
Molecular Weight728.78 g/mol
Exact Mass728.35
IUPAC Namemethyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate
SMILESC=C1[C@H](O)CC2C3C(CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC)Cc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C37H49F9O4/c1-22-30(48)21-29-31-24(19-25-20-26(47)13-14-27(25)28(31)16-17-33(22,29)2)12-10-8-6-4-5-7-9-11-23(32(49)50-3)15-18-34(38,39)35(40,41)36(42,43)37(44,45)46/h13-14,20,23-24,28-31,47-48H,1,4-12,15-19,21H2,2-3H3/t23?,24?,28?,29?,30-,31?,33-/m1/s1
InChIKeyBPPVCMJDXZEOEZ-CWQRJYORSA-N
XLogP10.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 510.55
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate?
The IUPAC name of methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate (CID 11388521) is methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate.
What is the SMILES notation for methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate?
The canonical SMILES for methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate is C=C1[C@H](O)CC2C3C(CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC)Cc4cc(O)ccc4C3CC[C@]12C.
What is the InChIKey of methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate?
The InChIKey is BPPVCMJDXZEOEZ-CWQRJYORSA-N. The full InChI is InChI=1S/C37H49F9O4/c1-22-30(48)21-29-31-24(19-25-20-26(47)13-14-27(25)28(31)16-17-33(22,29)2)12-10-8-6-4-5-7-9-11-23(32(49)50-3)15-18-34(38,39)35(40,41)36(42,43)37(44,45)46/h13-14,20,23-24,28-31,47-48H,1,4-12,15-19,21H2,2-3H3/t23?,24?,28?,29?,30-,31?,33-/m1/s1.
What are the key properties of methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate?
methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate has a molecular weight of 728.78 g/mol, XLogP of 10.55, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoate is sourced from PubChem (CID 11388521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).