11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid

C39H53NO4 — CID 25233405

IUPAC11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCCCC(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C39H53NO4/c1-4-23-39(44)24-22-35-33-20-16-29-26-31(41)19-21-32(29)37(33)34(27-38(35,39)2)28-14-17-30(18-15-28)40(3)25-12-10-8-6-5-7-9-11-13-36(42)43/h14-15,17-18,26,33-35,44H,5-13,16,19-22,24-25,27H2,1-3H3,(H,42,43)/t33-,34+,35-,38-,39-/m0/s1
InChIKeyVPSDIRLJTITRGX-JINSHIHVSA-N
MW599.86 g/mol
LogP8.37
Rot. Bonds13

About 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid

11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid (PubChem CID 25233405) has the molecular formula C39H53NO4 and a molecular weight of 599.86 g/mol. Its IUPAC name is 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid.

Molecular Properties

Compound Name11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid
PubChem CID25233405
Molecular FormulaC39H53NO4
Molecular Weight599.86 g/mol
Exact Mass599.40
IUPAC Name11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCCCC(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C39H53NO4/c1-4-23-39(44)24-22-35-33-20-16-29-26-31(41)19-21-32(29)37(33)34(27-38(35,39)2)28-14-17-30(18-15-28)40(3)25-12-10-8-6-5-7-9-11-13-36(42)43/h14-15,17-18,26,33-35,44H,5-13,16,19-22,24-25,27H2,1-3H3,(H,42,43)/t33-,34+,35-,38-,39-/m0/s1
InChIKeyVPSDIRLJTITRGX-JINSHIHVSA-N
XLogP8.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.86
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid with MolForge

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Related Compounds

Mifepristone
CID 55245
Ulipristal Acetate
CID 130904
Onapristone
CID 5311505
Ulipristal
CID 13559281
Metapristone
CID 10070462
Oric-101
CID 134415769
Aglepristone
CID 14153279
Telapristone Acetate
CID 9806190
A-348441
CID 9854142
Org 31710
CID 164090
11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 4196
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
CID 129304758

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid?
The IUPAC name of 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid (CID 25233405) is 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid.
What is the SMILES notation for 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid?
The canonical SMILES for 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCCCC(=O)O)cc3)C[C@@]21C.
What is the InChIKey of 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid?
The InChIKey is VPSDIRLJTITRGX-JINSHIHVSA-N. The full InChI is InChI=1S/C39H53NO4/c1-4-23-39(44)24-22-35-33-20-16-29-26-31(41)19-21-32(29)37(33)34(27-38(35,39)2)28-14-17-30(18-15-28)40(3)25-12-10-8-6-5-7-9-11-13-36(42)43/h14-15,17-18,26,33-35,44H,5-13,16,19-22,24-25,27H2,1-3H3,(H,42,43)/t33-,34+,35-,38-,39-/m0/s1.
What are the key properties of 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid?
11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid has a molecular weight of 599.86 g/mol, XLogP of 8.37, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]undecanoic acid is sourced from PubChem (CID 25233405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).