(3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C31H46N2O+2 — CID 46239154

IUPAC(3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[n+]1cccc(/C=C2\CC3C4CC=C5C[C@@H]([N+]6(C)CCCC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]2O)c1
InChIInChI=1S/C31H46N2O/c1-30-13-11-25(33(4)16-5-6-17-33)20-24(30)9-10-26-27(30)12-14-31(2)28(26)19-23(29(31)34)18-22-8-7-15-32(3)21-22/h7-9,15,18,21,25-29,34H,5-6,10-14,16-17,19-20H2,1-4H3/q+2/b23-18+/t25-,26?,27?,28?,29-,30-,31-/m0/s1
InChIKeyULSMYAUJQUGNAO-JCXFVYOUSA-N
MW462.72 g/mol
LogP5.44
Rot. Bonds2

About (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol

(3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 46239154) has the molecular formula C31H46N2O+2 and a molecular weight of 462.72 g/mol. Its IUPAC name is (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID46239154
Molecular FormulaC31H46N2O+2
Molecular Weight462.72 g/mol
Exact Mass462.36
IUPAC Name(3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[n+]1cccc(/C=C2\CC3C4CC=C5C[C@@H]([N+]6(C)CCCC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]2O)c1
InChIInChI=1S/C31H46N2O/c1-30-13-11-25(33(4)16-5-6-17-33)20-24(30)9-10-26-27(30)12-14-31(2)28(26)19-23(29(31)34)18-22-8-7-15-32(3)21-22/h7-9,15,18,21,25-29,34H,5-6,10-14,16-17,19-20H2,1-4H3/q+2/b23-18+/t25-,26?,27?,28?,29-,30-,31-/m0/s1
InChIKeyULSMYAUJQUGNAO-JCXFVYOUSA-N
XLogP5.44
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide
CID 51033506
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897260
diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide
CID 51033734
(8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-16-(pyridin-2-ylmethylidene)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 101212613
(3R,8S,9R,10R,13S,14R,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124711725
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124772222
(3S,8S,9R,10R,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897843
(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70694226
(3R,8R,9R,10R,13S,14S,16E,17R)-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11878618
(3R,8R,9R,10R,13S,14R,16Z,17R)-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11878615
(3R,8R,9S,10R,13S,14S,16E,17R)-16-[(2,4-dichlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99602044
(3S,8S,9R,10R,13R,14R,16E,17R)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124903011

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 46239154) is (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is C[n+]1cccc(/C=C2\CC3C4CC=C5C[C@@H]([N+]6(C)CCCC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]2O)c1.
What is the InChIKey of (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is ULSMYAUJQUGNAO-JCXFVYOUSA-N. The full InChI is InChI=1S/C31H46N2O/c1-30-13-11-25(33(4)16-5-6-17-33)20-24(30)9-10-26-27(30)12-14-31(2)28(26)19-23(29(31)34)18-22-8-7-15-32(3)21-22/h7-9,15,18,21,25-29,34H,5-6,10-14,16-17,19-20H2,1-4H3/q+2/b23-18+/t25-,26?,27?,28?,29-,30-,31-/m0/s1.
What are the key properties of (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
(3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 462.72 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,16E,17S)-10,13-dimethyl-16-[(1-methylpyridin-1-ium-3-yl)methylidene]-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 46239154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).