[(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C36H50O4 — CID 15895013

IUPAC[(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4C[C@@H](CCCCCCCCCCCO)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C36H50O4/c1-36-22-21-31-30-18-17-29(40-35(39)26-14-11-9-12-15-26)25-28(30)24-27(34(31)32(36)19-20-33(36)38)16-10-7-5-3-2-4-6-8-13-23-37/h9,11-12,14-15,17-18,25,27,31-34,37-38H,2-8,10,13,16,19-24H2,1H3/t27-,31-,32+,33+,34-,36+/m1/s1
InChIKeyLIEDBFUAXWOPFF-YNHBHZDHSA-N
MW546.79 g/mol
LogP8.24
Rot. Bonds13

About [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 15895013) has the molecular formula C36H50O4 and a molecular weight of 546.79 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID15895013
Molecular FormulaC36H50O4
Molecular Weight546.79 g/mol
Exact Mass546.37
IUPAC Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4C[C@@H](CCCCCCCCCCCO)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C36H50O4/c1-36-22-21-31-30-18-17-29(40-35(39)26-14-11-9-12-15-26)25-28(30)24-27(34(31)32(36)19-20-33(36)38)16-10-7-5-3-2-4-6-8-13-23-37/h9,11-12,14-15,17-18,25,27,31-34,37-38H,2-8,10,13,16,19-24H2,1H3/t27-,31-,32+,33+,34-,36+/m1/s1
InChIKeyLIEDBFUAXWOPFF-YNHBHZDHSA-N
XLogP8.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 143089041
11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid
CID 56635352
[(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101001003
[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate
CID 143088965
[(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate
CID 157212822
5-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 162348891
2-[2-[2-[4-[(7R,8R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetic acid
CID 138612080
(2S)-11-[(13S,17S)-17-hydroxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-propylundecanoic acid
CID 157341951
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 146358380
dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate
CID 162131952
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-3-methylbutanoate
CID 166708475
2-[[(7R,8R,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-3-methylbutanoic acid
CID 166708489

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 15895013) is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4C[C@@H](CCCCCCCCCCCO)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is LIEDBFUAXWOPFF-YNHBHZDHSA-N. The full InChI is InChI=1S/C36H50O4/c1-36-22-21-31-30-18-17-29(40-35(39)26-14-11-9-12-15-26)25-28(30)24-27(34(31)32(36)19-20-33(36)38)16-10-7-5-3-2-4-6-8-13-23-37/h9,11-12,14-15,17-18,25,27,31-34,37-38H,2-8,10,13,16,19-24H2,1H3/t27-,31-,32+,33+,34-,36+/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 546.79 g/mol, XLogP of 8.24, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 15895013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).