methyl 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]undecanoate

C40H55NO4 — CID 25231634

IUPACmethyl 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]undecanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCCCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C40H55NO4/c1-5-24-40(44)25-23-36-34-21-17-30-27-32(42)20-22-33(30)38(34)35(28-39(36,40)2)29-15-18-31(19-16-29)41(3)26-13-11-9-7-6-8-10-12-14-37(43)45-4/h15-16,18-19,27,34-36,44H,6-14,17,20-23,25-26,28H2,1-4H3/t34-,35+,36-,39-,40-/m0/s1
InChIKeyGYKUKNLUPOUXOK-MJIFNDCGSA-N
MW613.88 g/mol
LogP8.46
Rot. Bonds13

About methyl 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]undecanoate

methyl 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]undecanoate (PubChem CID 25231634) has the molecular formula C40H55NO4 and a molecular weight of 613.88 g/mol. Its IUPAC name is methyl 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]undecanoate.

Molecular Properties

Compound Namemethyl 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]undecanoate
PubChem CID25231634
Molecular FormulaC40H55NO4
Molecular Weight613.88 g/mol
Exact Mass613.41
IUPAC Namemethyl 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]undecanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCCCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C40H55NO4/c1-5-24-40(44)25-23-36-34-21-17-30-27-32(42)20-22-33(30)38(34)35(28-39(36,40)2)29-15-18-31(19-16-29)41(3)26-13-11-9-7-6-8-10-12-14-37(43)45-4/h15-16,18-19,27,34-36,44H,6-14,17,20-23,25-26,28H2,1-4H3/t34-,35+,36-,39-,40-/m0/s1
InChIKeyGYKUKNLUPOUXOK-MJIFNDCGSA-N
XLogP8.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.88
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 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]undecanoate 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
A-348441
CID 9854142
Aglepristone
CID 14153279
Telapristone Acetate
CID 9806190
Org 31710
CID 164090
(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

Frequently Asked Questions

What is the IUPAC name of methyl 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]undecanoate?
The IUPAC name of methyl 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]undecanoate (CID 25231634) is methyl 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]undecanoate.
What is the SMILES notation for methyl 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]undecanoate?
The canonical SMILES for methyl 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]undecanoate is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCCCC(=O)OC)cc3)C[C@@]21C.
What is the InChIKey of methyl 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]undecanoate?
The InChIKey is GYKUKNLUPOUXOK-MJIFNDCGSA-N. The full InChI is InChI=1S/C40H55NO4/c1-5-24-40(44)25-23-36-34-21-17-30-27-32(42)20-22-33(30)38(34)35(28-39(36,40)2)29-15-18-31(19-16-29)41(3)26-13-11-9-7-6-8-10-12-14-37(43)45-4/h15-16,18-19,27,34-36,44H,6-14,17,20-23,25-26,28H2,1-4H3/t34-,35+,36-,39-,40-/m0/s1.
What are the key properties of methyl 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]undecanoate?
methyl 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]undecanoate has a molecular weight of 613.88 g/mol, XLogP of 8.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]undecanoate is sourced from PubChem (CID 25231634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).