methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate

C36H46N2O5 — CID 25231808

IUPACmethyl 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]phenyl]-methylcarbamoyl]amino]hexanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C36H46N2O5/c1-5-19-36(42)20-18-31-29-16-12-25-22-27(39)15-17-28(25)33(29)30(23-35(31,36)2)24-10-13-26(14-11-24)38(3)34(41)37-21-8-6-7-9-32(40)43-4/h10-11,13-14,22,29-31,42H,6-9,12,15-18,20-21,23H2,1-4H3,(H,37,41)/t29-,30+,31-,35-,36-/m0/s1
InChIKeyQQBNYAUHNSUDCD-CGWUTTPTSA-N
MW586.77 g/mol
LogP6.22
Rot. Bonds8

About methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate

methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate (PubChem CID 25231808) has the molecular formula C36H46N2O5 and a molecular weight of 586.77 g/mol. Its IUPAC name is methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 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]phenyl]-methylcarbamoyl]amino]hexanoate
PubChem CID25231808
Molecular FormulaC36H46N2O5
Molecular Weight586.77 g/mol
Exact Mass586.34
IUPAC Namemethyl 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]phenyl]-methylcarbamoyl]amino]hexanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C36H46N2O5/c1-5-19-36(42)20-18-31-29-16-12-25-22-27(39)15-17-28(25)33(29)30(23-35(31,36)2)24-10-13-26(14-11-24)38(3)34(41)37-21-8-6-7-9-32(40)43-4/h10-11,13-14,22,29-31,42H,6-9,12,15-18,20-21,23H2,1-4H3,(H,37,41)/t29-,30+,31-,35-,36-/m0/s1
InChIKeyQQBNYAUHNSUDCD-CGWUTTPTSA-N
XLogP6.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mifepristone
CID 55245
Metapristone
CID 10070462
Oric-101
CID 134415769
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
22-Hydroxy Mifepristone
CID 13605512
4-[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]hexoxy]-4-oxobutanoic acid
CID 25231294
4-O-[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]hexyl] 1-O-methyl butanedioate
CID 25231295

Frequently Asked Questions

What is the IUPAC name of methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate?
The IUPAC name of methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate (CID 25231808) is methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate.
What is the SMILES notation for methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate?
The canonical SMILES for methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)OC)cc3)C[C@@]21C.
What is the InChIKey of methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate?
The InChIKey is QQBNYAUHNSUDCD-CGWUTTPTSA-N. The full InChI is InChI=1S/C36H46N2O5/c1-5-19-36(42)20-18-31-29-16-12-25-22-27(39)15-17-28(25)33(29)30(23-35(31,36)2)24-10-13-26(14-11-24)38(3)34(41)37-21-8-6-7-9-32(40)43-4/h10-11,13-14,22,29-31,42H,6-9,12,15-18,20-21,23H2,1-4H3,(H,37,41)/t29-,30+,31-,35-,36-/m0/s1.
What are the key properties of methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate?
methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate has a molecular weight of 586.77 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]phenyl]-methylcarbamoyl]amino]hexanoate is sourced from PubChem (CID 25231808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).