(1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile

C32H46N2O4Si — CID 67430039

IUPAC(1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
SMILESCN(C)c1ccc([C@@H]2CC3(C[C@]4(O)CC[C@@H]5C(=C24)CC[C@@]2(C)[C@H]5CC[C@@]2(C#N)O[Si](C)(C)C)OCCO3)cc1
InChIInChI=1S/C32H46N2O4Si/c1-29-14-11-25-24(27(29)13-16-31(29,21-33)38-39(4,5)6)12-15-30(35)20-32(36-17-18-37-32)19-26(28(25)30)22-7-9-23(10-8-22)34(2)3/h7-10,24,26-27,35H,11-20H2,1-6H3/t24-,26+,27+,29+,30-,31+/m1/s1
InChIKeyIXAOYEXOVGEKDA-CKIFBUSISA-N
MW550.82 g/mol
LogP6.13
Rot. Bonds4

About (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile

(1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile (PubChem CID 67430039) has the molecular formula C32H46N2O4Si and a molecular weight of 550.82 g/mol. Its IUPAC name is (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile.

Molecular Properties

Compound Name(1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
PubChem CID67430039
Molecular FormulaC32H46N2O4Si
Molecular Weight550.82 g/mol
Exact Mass550.32
IUPAC Name(1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
SMILESCN(C)c1ccc([C@@H]2CC3(C[C@]4(O)CC[C@@H]5C(=C24)CC[C@@]2(C)[C@H]5CC[C@@]2(C#N)O[Si](C)(C)C)OCCO3)cc1
InChIInChI=1S/C32H46N2O4Si/c1-29-14-11-25-24(27(29)13-16-31(29,21-33)38-39(4,5)6)12-15-30(35)20-32(36-17-18-37-32)19-26(28(25)30)22-7-9-23(10-8-22)34(2)3/h7-10,24,26-27,35H,11-20H2,1-6H3/t24-,26+,27+,29+,30-,31+/m1/s1
InChIKeyIXAOYEXOVGEKDA-CKIFBUSISA-N
XLogP6.13
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 71236581
2-[(5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(dimethylamino)phenyl]-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]acetonitrile
CID 14301386
(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
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
CID 67832457
(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'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
CID 67696497
(1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile
CID 89398085
(5'R,8'S,13'S,14'S,17'S)-1'-(3-ethenylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 89261913
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 177277196
(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
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
(5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol
CID 67942003

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?
The IUPAC name of (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile (CID 67430039) is (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile.
What is the SMILES notation for (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?
The canonical SMILES for (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile is CN(C)c1ccc([C@@H]2CC3(C[C@]4(O)CC[C@@H]5C(=C24)CC[C@@]2(C)[C@H]5CC[C@@]2(C#N)O[Si](C)(C)C)OCCO3)cc1.
What is the InChIKey of (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?
The InChIKey is IXAOYEXOVGEKDA-CKIFBUSISA-N. The full InChI is InChI=1S/C32H46N2O4Si/c1-29-14-11-25-24(27(29)13-16-31(29,21-33)38-39(4,5)6)12-15-30(35)20-32(36-17-18-37-32)19-26(28(25)30)22-7-9-23(10-8-22)34(2)3/h7-10,24,26-27,35H,11-20H2,1-6H3/t24-,26+,27+,29+,30-,31+/m1/s1.
What are the key properties of (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?
(1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile has a molecular weight of 550.82 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,8'S,13'S,14'S,17'R)-1'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile is sourced from PubChem (CID 67430039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).