N-butyl-6-[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]hexanamide

C38H52N2O3 — CID 25231635

IUPACN-butyl-6-[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]hexanamide
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)NCCCC)cc3)C[C@@]21C
InChIInChI=1S/C38H52N2O3/c1-5-7-23-39-35(42)11-9-8-10-24-40(4)29-15-12-27(13-16-29)33-26-37(3)34(20-22-38(37,43)21-6-2)32-18-14-28-25-30(41)17-19-31(28)36(32)33/h12-13,15-16,25,32-34,43H,5,7-11,14,17-20,22-24,26H2,1-4H3,(H,39,42)/t32-,33+,34-,37-,38-/m0/s1
InChIKeyUXIXJONGGGALSI-OZUHXONESA-N
MW584.85 g/mol
LogP7.25
Rot. Bonds11

About N-butyl-6-[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]hexanamide

N-butyl-6-[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]hexanamide (PubChem CID 25231635) has the molecular formula C38H52N2O3 and a molecular weight of 584.85 g/mol. Its IUPAC name is N-butyl-6-[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]hexanamide.

Molecular Properties

Compound NameN-butyl-6-[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]hexanamide
PubChem CID25231635
Molecular FormulaC38H52N2O3
Molecular Weight584.85 g/mol
Exact Mass584.40
IUPAC NameN-butyl-6-[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]hexanamide
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)NCCCC)cc3)C[C@@]21C
InChIInChI=1S/C38H52N2O3/c1-5-7-23-39-35(42)11-9-8-10-24-40(4)29-15-12-27(13-16-29)33-26-37(3)34(20-22-38(37,43)21-6-2)32-18-14-28-25-30(41)17-19-31(28)36(32)33/h12-13,15-16,25,32-34,43H,5,7-11,14,17-20,22-24,26H2,1-4H3,(H,39,42)/t32-,33+,34-,37-,38-/m0/s1
InChIKeyUXIXJONGGGALSI-OZUHXONESA-N
XLogP7.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 57.25
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 N-butyl-6-[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]hexanamide with MolForge

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Related Compounds

Mifepristone
CID 55245
Onapristone
CID 5311505
Ulipristal
CID 13559281
Metapristone
CID 10070462
Oric-101
CID 134415769
Aglepristone
CID 14153279
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
11-ent-Mifepristone
CID 6604870
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 25233402
6-[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]hexanal
CID 25233403
17beta-Hydroxy-11beta-[4-(5-carboxy-N-methylpentylamino)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
CID 25233404

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[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]hexanamide?
The IUPAC name of N-butyl-6-[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]hexanamide (CID 25231635) is N-butyl-6-[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]hexanamide.
What is the SMILES notation for N-butyl-6-[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]hexanamide?
The canonical SMILES for N-butyl-6-[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]hexanamide is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)NCCCC)cc3)C[C@@]21C.
What is the InChIKey of N-butyl-6-[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]hexanamide?
The InChIKey is UXIXJONGGGALSI-OZUHXONESA-N. The full InChI is InChI=1S/C38H52N2O3/c1-5-7-23-39-35(42)11-9-8-10-24-40(4)29-15-12-27(13-16-29)33-26-37(3)34(20-22-38(37,43)21-6-2)32-18-14-28-25-30(41)17-19-31(28)36(32)33/h12-13,15-16,25,32-34,43H,5,7-11,14,17-20,22-24,26H2,1-4H3,(H,39,42)/t32-,33+,34-,37-,38-/m0/s1.
What are the key properties of N-butyl-6-[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]hexanamide?
N-butyl-6-[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]hexanamide has a molecular weight of 584.85 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[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]hexanamide is sourced from PubChem (CID 25231635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).