4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline

C30H39NO2 — CID 166488285

IUPAC4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline
SMILESC#CC1CCC2C3CCC4CC5(CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]12C)OCCO5
InChIInChI=1S/C30H39NO2/c1-5-22-9-13-27-25-12-8-21-18-30(32-16-17-33-30)15-14-24(21)28(25)26(19-29(22,27)2)20-6-10-23(11-7-20)31(3)4/h1,6-7,10-11,21-22,25-27H,8-9,12-19H2,2-4H3/t21?,22?,25?,26?,27?,29-/m0/s1
InChIKeyHFDWZFXXOPSAIC-LAKIHFGJSA-N
MW445.65 g/mol
LogP6.16
Rot. Bonds2

About 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline

4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline (PubChem CID 166488285) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline
PubChem CID166488285
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC Name4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline
SMILESC#CC1CCC2C3CCC4CC5(CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]12C)OCCO5
InChIInChI=1S/C30H39NO2/c1-5-22-9-13-27-25-12-8-21-18-30(32-16-17-33-30)15-14-24(21)28(25)26(19-29(22,27)2)20-6-10-23(11-7-20)31(3)4/h1,6-7,10-11,21-22,25-27H,8-9,12-19H2,2-4H3/t21?,22?,25?,26?,27?,29-/m0/s1
InChIKeyHFDWZFXXOPSAIC-LAKIHFGJSA-N
XLogP6.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline with MolForge

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Related Compounds

(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne
CID 166488298
(5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 88682552
1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 145095719
N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline
CID 134577596
tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate
CID 166488288
13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 145160715
1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea
CID 130435591
(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 163786121
(5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 67790890
1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea
CID 130435789
(5'S,8'S,11'R,13'S,14'R)-11'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 131698774
(5'R,8'S,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)phenyl]-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 40872454

Frequently Asked Questions

What is the IUPAC name of 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline (CID 166488285) is 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline is C#CC1CCC2C3CCC4CC5(CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]12C)OCCO5.
What is the InChIKey of 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline?
The InChIKey is HFDWZFXXOPSAIC-LAKIHFGJSA-N. The full InChI is InChI=1S/C30H39NO2/c1-5-22-9-13-27-25-12-8-21-18-30(32-16-17-33-30)15-14-24(21)28(25)26(19-29(22,27)2)20-6-10-23(11-7-20)31(3)4/h1,6-7,10-11,21-22,25-27H,8-9,12-19H2,2-4H3/t21?,22?,25?,26?,27?,29-/m0/s1.
What are the key properties of 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline?
4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline has a molecular weight of 445.65 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline is sourced from PubChem (CID 166488285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).