(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

C32H45N2O+ — CID 101212613

IUPAC(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
SMILESC=CC[N+]1(C2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C/C(=C\c6ccccn6)[C@H](O)[C@@]5(C)CC[C@@H]43)C2)CCCC1
InChIInChI=1S/C32H45N2O/c1-4-17-34(18-7-8-19-34)26-12-14-31(2)24(22-26)10-11-27-28(31)13-15-32(3)29(27)21-23(30(32)35)20-25-9-5-6-16-33-25/h4-6,9-10,16,20,26-30,35H,1,7-8,11-15,17-19,21-22H2,2-3H3/q+1/b23-20+/t26?,27-,28+,29+,30+,31+,32+/m1/s1
InChIKeyWGBVXFKVTKVLLY-HZBIWFJISA-N
MW473.73 g/mol
LogP6.56
Rot. Bonds4

About (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

(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 (PubChem CID 101212613) has the molecular formula C32H45N2O+ and a molecular weight of 473.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101212613
Molecular FormulaC32H45N2O+
Molecular Weight473.73 g/mol
Exact Mass473.35
IUPAC Name(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
SMILESC=CC[N+]1(C2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C/C(=C\c6ccccn6)[C@H](O)[C@@]5(C)CC[C@@H]43)C2)CCCC1
InChIInChI=1S/C32H45N2O/c1-4-17-34(18-7-8-19-34)26-12-14-31(2)24(22-26)10-11-27-28(31)13-15-32(3)29(27)21-23(30(32)35)20-25-9-5-6-16-33-25/h4-6,9-10,16,20,26-30,35H,1,7-8,11-15,17-19,21-22H2,2-3H3/q+1/b23-20+/t26?,27-,28+,29+,30+,31+,32+/m1/s1
InChIKeyWGBVXFKVTKVLLY-HZBIWFJISA-N
XLogP6.56
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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

(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
(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
(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,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate dibromide
CID 51033617
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
(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
(16Z)-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 19580594
(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrate
CID 139058328
(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
(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
16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 4862889

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[N+]1(C2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C/C(=C\c6ccccn6)[C@H](O)[C@@]5(C)CC[C@@H]43)C2)CCCC1.
What is the InChIKey of (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?
The InChIKey is WGBVXFKVTKVLLY-HZBIWFJISA-N. The full InChI is InChI=1S/C32H45N2O/c1-4-17-34(18-7-8-19-34)26-12-14-31(2)24(22-26)10-11-27-28(31)13-15-32(3)29(27)21-23(30(32)35)20-25-9-5-6-16-33-25/h4-6,9-10,16,20,26-30,35H,1,7-8,11-15,17-19,21-22H2,2-3H3/q+1/b23-20+/t26?,27-,28+,29+,30+,31+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.73 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101212613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).